REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xn3_1_A DATA FIRST_RESID 19 DATA SEQUENCE LYKMSSINAD FAFNLYRRFT VETPDKNIFF SPVSISAALV MLSFGACCST DATA SEQUENCE QTEIVETLGF NLTDTPMVEI QHGFQHLICS LNFPKKELEL QIGNALFIGK DATA SEQUENCE HLKPLAKFLN DVKTLYETEV FSTDFSNISA AKQEINSHVE MQTKGKVVGL DATA SEQUENCE IQDLKPNTIM VLVNYIHFKA QWANPFDPSK TEDSSSFLID KTTTVQVPMM DATA SEQUENCE HQMEQYYHLV DMELNCTVLQ MDYSKNALAL FVLPKEGQME SVEAAMSSKT DATA SEQUENCE LKKWNRLLQK GWVDLFVPKF SISATYDLGA TLLKMGIQHA YSENADFSGL DATA SEQUENCE TEDNGLKLSN AAHKAVLHIG EKGTEAAGAM FLEAIPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.739 176.870 -0.218 0.000 1.165 19 L CA 0.000 54.641 54.840 -0.332 0.000 0.813 19 L CB 0.000 41.780 42.059 -0.464 0.000 0.961 20 Y N 1.207 121.501 120.300 -0.010 0.000 2.314 20 Y HA -0.037 4.511 4.550 -0.002 0.000 0.293 20 Y C 2.322 178.223 175.900 0.002 0.000 1.129 20 Y CA 0.698 58.791 58.100 -0.012 0.000 1.201 20 Y CB -0.450 38.006 38.460 -0.007 0.000 0.999 20 Y HN 0.073 nan 8.280 nan 0.000 0.541 21 K N -0.104 120.374 120.400 0.130 0.000 2.211 21 K HA -0.152 4.169 4.320 0.001 0.000 0.203 21 K C 2.120 178.785 176.600 0.109 0.000 1.050 21 K CA 1.467 57.816 56.287 0.103 0.000 0.945 21 K CB -0.293 32.261 32.500 0.090 0.000 0.732 21 K HN 0.397 nan 8.250 nan 0.000 0.451 22 M N 0.691 120.358 119.600 0.111 0.000 2.098 22 M HA -0.119 4.362 4.480 0.001 0.000 0.262 22 M C 1.936 178.280 176.300 0.073 0.000 1.072 22 M CA 1.670 57.075 55.300 0.175 0.000 1.133 22 M CB 0.059 32.697 32.600 0.062 0.000 1.344 22 M HN -0.119 nan 8.290 nan 0.000 0.414 23 S N -0.038 115.678 115.700 0.027 0.000 2.423 23 S HA -0.112 4.359 4.470 0.001 0.000 0.231 23 S C 1.939 176.553 174.600 0.023 0.000 1.014 23 S CA 1.318 59.525 58.200 0.012 0.000 0.965 23 S CB -0.329 62.894 63.200 0.037 0.000 0.785 23 S HN 0.661 nan 8.310 nan 0.000 0.495 24 S N 1.202 116.927 115.700 0.042 0.000 2.368 24 S HA 0.048 4.519 4.470 0.001 0.000 0.224 24 S C 1.729 176.323 174.600 -0.010 0.000 1.029 24 S CA 0.732 58.947 58.200 0.026 0.000 0.988 24 S CB -0.287 62.935 63.200 0.037 0.000 0.838 24 S HN 0.473 nan 8.310 nan 0.000 0.462 25 I N 1.806 122.338 120.570 -0.063 0.000 2.315 25 I HA -0.138 4.032 4.170 0.001 0.000 0.248 25 I C 2.019 178.044 176.117 -0.153 0.000 1.117 25 I CA 0.880 62.062 61.300 -0.196 0.000 1.404 25 I CB -0.378 37.324 38.000 -0.496 0.000 1.071 25 I HN 0.272 nan 8.210 nan 0.000 0.419 26 N N 1.094 119.749 118.700 -0.076 0.000 2.223 26 N HA -0.117 4.623 4.740 0.001 0.000 0.185 26 N C 1.844 177.381 175.510 0.045 0.000 1.016 26 N CA 1.473 54.547 53.050 0.040 0.000 0.863 26 N CB -0.340 38.183 38.487 0.060 0.000 0.983 26 N HN 0.346 nan 8.380 nan 0.000 0.429 27 A N 0.789 123.595 122.820 -0.023 0.000 1.898 27 A HA -0.105 4.216 4.320 0.001 0.000 0.216 27 A C 1.760 179.299 177.584 -0.074 0.000 1.181 27 A CA 1.407 53.373 52.037 -0.119 0.000 0.620 27 A CB -0.332 18.653 19.000 -0.025 0.000 0.819 27 A HN 0.111 nan 8.150 nan 0.000 0.442 28 D N -1.318 119.129 120.400 0.077 0.000 2.224 28 D HA -0.082 4.559 4.640 0.001 0.000 0.205 28 D C 1.557 177.924 176.300 0.111 0.000 0.965 28 D CA 0.871 54.962 54.000 0.152 0.000 0.852 28 D CB -0.260 40.594 40.800 0.090 0.000 0.947 28 D HN 0.462 nan 8.370 nan 0.000 0.494 29 F N 2.067 121.984 119.950 -0.054 0.000 2.102 29 F HA -0.130 4.397 4.527 0.001 0.000 0.298 29 F C 2.218 177.997 175.800 -0.036 0.000 1.105 29 F CA 1.404 59.373 58.000 -0.051 0.000 1.239 29 F CB -0.326 38.641 39.000 -0.056 0.000 0.991 29 F HN -0.080 nan 8.300 nan 0.000 0.474 30 A N 0.440 123.196 122.820 -0.108 0.000 1.884 30 A HA -0.238 4.082 4.320 0.001 0.000 0.219 30 A C 2.103 179.594 177.584 -0.154 0.000 1.197 30 A CA 2.236 54.155 52.037 -0.196 0.000 0.637 30 A CB -1.597 17.141 19.000 -0.438 0.000 0.827 30 A HN 0.426 nan 8.150 nan 0.000 0.450 31 F N 0.433 120.375 119.950 -0.013 0.000 2.146 31 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 31 F C 2.330 178.125 175.800 -0.007 0.000 1.096 31 F CA 1.208 59.213 58.000 0.009 0.000 1.275 31 F CB -0.762 38.209 39.000 -0.048 0.000 1.008 31 F HN 0.194 nan 8.300 nan 0.000 0.480 32 N N 0.419 119.153 118.700 0.056 0.000 2.104 32 N HA -0.161 4.579 4.740 0.001 0.000 0.190 32 N C 1.983 177.344 175.510 -0.249 0.000 1.024 32 N CA 1.006 54.012 53.050 -0.073 0.000 0.853 32 N CB -0.797 37.632 38.487 -0.096 0.000 1.008 32 N HN 0.191 nan 8.380 nan 0.000 0.424 33 L N 0.356 121.282 121.223 -0.494 0.000 2.046 33 L HA -0.132 4.209 4.340 0.001 0.000 0.208 33 L C 2.154 178.537 176.870 -0.813 0.000 1.077 33 L CA 1.447 55.793 54.840 -0.823 0.000 0.747 33 L CB -1.075 40.300 42.059 -1.139 0.000 0.896 33 L HN 0.192 nan 8.230 nan 0.000 0.432 34 Y N 0.403 120.504 120.300 -0.333 0.000 2.128 34 Y HA -0.298 4.252 4.550 0.001 0.000 0.284 34 Y C 2.646 178.542 175.900 -0.006 0.000 1.154 34 Y CA 2.053 60.176 58.100 0.037 0.000 1.149 34 Y CB -0.160 38.501 38.460 0.335 0.000 0.976 34 Y HN 0.146 nan 8.280 nan 0.000 0.505 35 R N -0.104 120.440 120.500 0.073 0.000 2.096 35 R HA -0.131 4.209 4.340 0.001 0.000 0.235 35 R C 2.375 178.598 176.300 -0.129 0.000 1.127 35 R CA 1.506 57.605 56.100 -0.001 0.000 0.968 35 R CB -0.278 30.065 30.300 0.073 0.000 0.861 35 R HN 0.398 nan 8.270 nan 0.000 0.440 36 R N -0.215 120.136 120.500 -0.249 0.000 2.096 36 R HA -0.109 4.231 4.340 0.001 0.000 0.235 36 R C 2.042 178.262 176.300 -0.133 0.000 1.127 36 R CA 1.290 57.248 56.100 -0.237 0.000 0.968 36 R CB -0.278 29.807 30.300 -0.360 0.000 0.861 36 R HN 0.153 nan 8.270 nan 0.000 0.440 37 F N 0.853 120.669 119.950 -0.223 0.000 2.134 37 F HA -0.154 4.374 4.527 0.001 0.000 0.299 37 F C 2.805 178.515 175.800 -0.150 0.000 1.097 37 F CA 1.595 59.482 58.000 -0.189 0.000 1.264 37 F CB -1.426 37.401 39.000 -0.289 0.000 1.001 37 F HN 0.115 nan 8.300 nan 0.000 0.479 38 T N -2.689 111.824 114.554 -0.068 0.000 3.051 38 T HA -0.055 4.295 4.350 0.001 0.000 0.269 38 T C 1.883 176.586 174.700 0.004 0.000 1.127 38 T CA 1.148 63.210 62.100 -0.063 0.000 1.107 38 T CB -0.839 67.961 68.868 -0.114 0.000 0.898 38 T HN 0.090 nan 8.240 nan 0.000 0.517 39 V N 1.070 120.990 119.914 0.009 0.000 2.500 39 V HA 0.019 4.140 4.120 0.001 0.000 0.243 39 V C 2.660 178.781 176.094 0.044 0.000 1.039 39 V CA 1.354 63.667 62.300 0.021 0.000 1.053 39 V CB -0.342 31.484 31.823 0.005 0.000 0.695 39 V HN 0.500 nan 8.190 nan 0.000 0.463 40 E N 0.732 120.978 120.200 0.077 0.000 2.046 40 E HA -0.101 4.250 4.350 0.001 0.000 0.190 40 E C 1.050 177.698 176.600 0.079 0.000 0.982 40 E CA 1.613 58.070 56.400 0.094 0.000 0.800 40 E CB -0.070 29.727 29.700 0.163 0.000 0.756 40 E HN 0.665 nan 8.360 nan 0.000 0.449 41 T N 0.567 115.176 114.554 0.092 0.000 3.331 41 T HA 0.309 4.659 4.350 0.001 0.000 0.381 41 T C -2.640 172.095 174.700 0.058 0.000 1.656 41 T CA -2.034 60.103 62.100 0.061 0.000 1.453 41 T CB 1.035 69.933 68.868 0.050 0.000 1.066 41 T HN -0.144 nan 8.240 nan 0.000 0.655 42 P HA 0.306 nan 4.420 nan 0.000 0.276 42 P C -0.106 177.226 177.300 0.052 0.000 1.244 42 P CA 0.027 63.155 63.100 0.046 0.000 0.801 42 P CB 0.508 32.231 31.700 0.039 0.000 1.006 43 D N -0.854 119.583 120.400 0.063 0.000 2.733 43 D HA -0.157 4.483 4.640 0.001 0.000 0.232 43 D C 0.060 176.404 176.300 0.073 0.000 1.161 43 D CA 1.496 55.538 54.000 0.071 0.000 0.653 43 D CB -0.535 40.299 40.800 0.057 0.000 1.052 43 D HN 0.395 nan 8.370 nan 0.000 0.424 44 K N -0.067 120.381 120.400 0.080 0.000 2.400 44 K HA 0.322 4.642 4.320 0.001 0.000 0.246 44 K C 0.157 176.825 176.600 0.114 0.000 0.995 44 K CA -0.905 55.429 56.287 0.079 0.000 0.840 44 K CB 1.061 33.593 32.500 0.053 0.000 1.293 44 K HN -0.150 nan 8.250 nan 0.000 0.445 45 N N 1.301 120.069 118.700 0.112 0.000 2.412 45 N HA 0.054 4.794 4.740 0.001 0.000 0.258 45 N C -0.287 175.354 175.510 0.219 0.000 1.236 45 N CA 0.547 53.694 53.050 0.162 0.000 0.882 45 N CB 0.123 38.689 38.487 0.131 0.000 1.066 45 N HN 0.356 nan 8.380 nan 0.000 0.465 46 I N 2.120 122.887 120.570 0.329 0.000 2.465 46 I HA 0.432 4.603 4.170 0.001 0.000 0.291 46 I C -0.934 175.546 176.117 0.605 0.000 1.014 46 I CA -0.743 60.827 61.300 0.450 0.000 1.093 46 I CB 1.365 39.624 38.000 0.431 0.000 1.267 46 I HN 0.287 nan 8.210 nan 0.000 0.431 47 F N 8.521 128.764 119.950 0.488 0.000 2.651 47 F HA 0.587 5.114 4.527 0.002 0.000 0.329 47 F C -1.534 174.618 175.800 0.587 0.000 1.186 47 F CA -0.762 57.488 58.000 0.417 0.000 1.046 47 F CB 1.292 40.452 39.000 0.267 0.000 1.296 47 F HN 0.318 nan 8.300 nan 0.000 0.497 48 F N 2.077 121.802 119.950 -0.375 0.000 2.711 48 F HA 0.697 5.224 4.527 0.001 0.000 0.313 48 F C -1.410 174.277 175.800 -0.188 0.000 1.141 48 F CA -1.376 56.599 58.000 -0.041 0.000 0.941 48 F CB 1.277 40.360 39.000 0.138 0.000 1.349 48 F HN 0.254 nan 8.300 nan 0.000 0.464 49 S N 2.137 118.012 115.700 0.292 0.000 2.461 49 S HA 0.490 4.961 4.470 0.001 0.000 0.322 49 S C -2.038 172.610 174.600 0.080 0.000 1.063 49 S CA -1.577 56.642 58.200 0.031 0.000 1.120 49 S CB 0.789 64.099 63.200 0.183 0.000 0.968 49 S HN 0.506 nan 8.310 nan 0.000 0.467 50 P HA -0.098 nan 4.420 nan 0.000 0.216 50 P C 1.612 179.013 177.300 0.168 0.000 1.153 50 P CA 0.519 63.711 63.100 0.153 0.000 0.848 50 P CB 0.047 31.737 31.700 -0.017 0.000 0.787 51 V N -0.275 119.691 119.914 0.088 0.000 2.407 51 V HA -0.249 3.871 4.120 0.001 0.000 0.248 51 V C 2.550 178.739 176.094 0.159 0.000 1.055 51 V CA 2.603 64.980 62.300 0.128 0.000 1.049 51 V CB -1.225 30.639 31.823 0.069 0.000 0.662 51 V HN 0.177 nan 8.190 nan 0.000 0.455 52 S N -0.559 115.226 115.700 0.141 0.000 2.368 52 S HA -0.162 4.309 4.470 0.001 0.000 0.225 52 S C 1.835 176.504 174.600 0.115 0.000 1.030 52 S CA 2.091 60.387 58.200 0.159 0.000 0.999 52 S CB -0.440 62.919 63.200 0.266 0.000 0.844 52 S HN 0.621 nan 8.310 nan 0.000 0.459 53 I N 0.853 121.460 120.570 0.062 0.000 2.252 53 I HA -0.111 4.060 4.170 0.001 0.000 0.245 53 I C 2.631 178.807 176.117 0.097 0.000 1.102 53 I CA 1.083 62.420 61.300 0.063 0.000 1.385 53 I CB -0.462 37.583 38.000 0.074 0.000 1.064 53 I HN 0.284 nan 8.210 nan 0.000 0.414 54 S N 0.806 116.591 115.700 0.142 0.000 2.355 54 S HA -0.130 4.341 4.470 0.001 0.000 0.222 54 S C 2.304 176.905 174.600 0.002 0.000 1.031 54 S CA 1.287 59.523 58.200 0.060 0.000 0.993 54 S CB -0.362 62.983 63.200 0.242 0.000 0.859 54 S HN 0.523 nan 8.310 nan 0.000 0.453 55 A N 1.640 124.549 122.820 0.149 0.000 1.908 55 A HA -0.014 4.306 4.320 0.001 0.000 0.218 55 A C 2.331 179.887 177.584 -0.047 0.000 1.181 55 A CA 1.911 54.010 52.037 0.103 0.000 0.627 55 A CB -1.096 18.015 19.000 0.185 0.000 0.818 55 A HN 0.526 nan 8.150 nan 0.000 0.445 56 A N -0.470 122.341 122.820 -0.015 0.000 1.873 56 A HA 0.022 4.343 4.320 0.001 0.000 0.215 56 A C 2.187 179.726 177.584 -0.075 0.000 1.186 56 A CA 1.432 53.451 52.037 -0.031 0.000 0.616 56 A CB -0.592 18.428 19.000 0.034 0.000 0.823 56 A HN 0.459 nan 8.150 nan 0.000 0.442 57 L N -0.578 120.595 121.223 -0.085 0.000 2.046 57 L HA -0.148 4.193 4.340 0.001 0.000 0.208 57 L C 2.531 179.302 176.870 -0.164 0.000 1.077 57 L CA 0.953 55.730 54.840 -0.106 0.000 0.747 57 L CB -0.532 41.458 42.059 -0.114 0.000 0.896 57 L HN 0.235 nan 8.230 nan 0.000 0.432 58 V N -0.102 119.632 119.914 -0.300 0.000 2.332 58 V HA -0.372 3.749 4.120 0.001 0.000 0.248 58 V C 2.464 178.439 176.094 -0.199 0.000 1.055 58 V CA 2.251 64.314 62.300 -0.394 0.000 1.038 58 V CB -0.373 30.898 31.823 -0.921 0.000 0.651 58 V HN 0.500 nan 8.190 nan 0.000 0.450 59 M N -0.503 118.951 119.600 -0.244 0.000 2.117 59 M HA -0.193 4.288 4.480 0.001 0.000 0.262 59 M C 2.030 178.320 176.300 -0.017 0.000 1.065 59 M CA 2.020 57.146 55.300 -0.291 0.000 1.114 59 M CB -0.247 32.107 32.600 -0.409 0.000 1.361 59 M HN 0.343 nan 8.290 nan 0.000 0.408 60 L N 0.340 121.559 121.223 -0.006 0.000 2.131 60 L HA -0.129 4.212 4.340 0.001 0.000 0.210 60 L C 2.530 179.506 176.870 0.177 0.000 1.092 60 L CA 2.240 57.127 54.840 0.078 0.000 0.759 60 L CB -0.755 41.318 42.059 0.024 0.000 0.903 60 L HN 0.618 nan 8.230 nan 0.000 0.435 61 S N -1.720 114.032 115.700 0.087 0.000 2.428 61 S HA -0.197 4.273 4.470 0.001 0.000 0.230 61 S C 2.095 176.759 174.600 0.107 0.000 1.014 61 S CA 0.770 59.001 58.200 0.053 0.000 0.957 61 S CB -1.193 61.981 63.200 -0.044 0.000 0.784 61 S HN 0.472 nan 8.310 nan 0.000 0.499 62 F N 2.837 122.832 119.950 0.076 0.000 2.161 62 F HA 0.080 4.607 4.527 0.000 0.000 0.300 62 F C 2.204 178.131 175.800 0.211 0.000 1.089 62 F CA 1.421 59.525 58.000 0.173 0.000 1.282 62 F CB -0.501 38.640 39.000 0.236 0.000 1.010 62 F HN 0.402 nan 8.300 nan 0.000 0.485 63 G N -0.678 108.352 108.800 0.383 0.000 3.042 63 G HA2 0.356 4.317 3.960 0.001 0.000 0.212 63 G HA3 0.356 4.317 3.960 0.001 0.000 0.212 63 G C 0.361 175.285 174.900 0.041 0.000 1.166 63 G CA 0.326 45.432 45.100 0.009 0.000 0.767 63 G HN 0.510 nan 8.290 nan 0.000 0.546 64 A N -0.831 122.004 122.820 0.026 0.000 2.271 64 A HA 0.663 4.984 4.320 0.001 0.000 0.288 64 A C -0.335 177.114 177.584 -0.227 0.000 1.094 64 A CA -0.272 51.611 52.037 -0.255 0.000 0.828 64 A CB 0.836 19.597 19.000 -0.398 0.000 1.091 64 A HN 0.259 nan 8.150 nan 0.000 0.493 65 C N -1.041 118.087 119.300 -0.287 0.000 2.889 65 C HA 0.667 5.128 4.460 0.001 0.000 0.307 65 C C 0.899 175.760 174.990 -0.216 0.000 1.251 65 C CA -0.005 58.889 59.018 -0.207 0.000 1.593 65 C CB 0.238 27.880 27.740 -0.162 0.000 2.104 65 C HN 1.327 nan 8.230 nan 0.000 0.476 66 C N 0.860 120.059 119.300 -0.169 0.000 0.168 66 C HA -0.247 4.214 4.460 0.001 0.000 0.017 66 C C 2.563 177.446 174.990 -0.177 0.000 0.171 66 C CA 1.328 60.249 59.018 -0.162 0.000 0.499 66 C CB -2.174 25.464 27.740 -0.170 0.000 3.212 66 C HN 1.213 nan 8.230 nan 0.000 1.118 67 S N 0.664 116.233 115.700 -0.219 0.000 2.419 67 S HA -0.151 4.320 4.470 0.001 0.000 0.233 67 S C 1.168 175.661 174.600 -0.178 0.000 1.016 67 S CA 2.447 60.519 58.200 -0.213 0.000 0.974 67 S CB -0.812 62.168 63.200 -0.367 0.000 0.786 67 S HN 0.865 nan 8.310 nan 0.000 0.492 68 T N 2.006 116.411 114.554 -0.249 0.000 2.708 68 T HA -0.141 4.209 4.350 0.001 0.000 0.266 68 T C 1.932 176.490 174.700 -0.236 0.000 1.037 68 T CA 1.693 63.636 62.100 -0.262 0.000 1.146 68 T CB -0.404 68.169 68.868 -0.491 0.000 0.865 68 T HN 0.588 nan 8.240 nan 0.000 0.435 69 Q N 0.181 119.843 119.800 -0.231 0.000 2.020 69 Q HA -0.122 4.218 4.340 0.001 0.000 0.198 69 Q C 2.447 178.384 176.000 -0.106 0.000 0.974 69 Q CA 1.545 57.248 55.803 -0.167 0.000 0.829 69 Q CB -0.248 28.392 28.738 -0.163 0.000 0.894 69 Q HN 0.424 nan 8.270 nan 0.000 0.433 70 T N 1.231 115.729 114.554 -0.094 0.000 2.624 70 T HA -0.238 4.113 4.350 0.001 0.000 0.268 70 T C 1.474 176.161 174.700 -0.021 0.000 1.041 70 T CA 1.912 63.981 62.100 -0.051 0.000 1.159 70 T CB -0.339 68.498 68.868 -0.051 0.000 0.863 70 T HN 0.423 nan 8.240 nan 0.000 0.434 71 E N 0.272 120.463 120.200 -0.015 0.000 2.097 71 E HA -0.121 4.230 4.350 0.001 0.000 0.196 71 E C 2.208 178.813 176.600 0.008 0.000 1.000 71 E CA 1.134 57.544 56.400 0.017 0.000 0.804 71 E CB -0.334 29.393 29.700 0.045 0.000 0.740 71 E HN 0.505 nan 8.360 nan 0.000 0.454 72 I N 0.685 121.242 120.570 -0.022 0.000 2.142 72 I HA -0.245 3.926 4.170 0.001 0.000 0.240 72 I C 2.647 178.749 176.117 -0.025 0.000 1.078 72 I CA 1.134 62.416 61.300 -0.030 0.000 1.343 72 I CB -0.470 37.499 38.000 -0.050 0.000 1.046 72 I HN 0.101 nan 8.210 nan 0.000 0.405 73 V N -1.572 118.333 119.914 -0.015 0.000 2.626 73 V HA -0.188 3.933 4.120 0.001 0.000 0.252 73 V C 2.006 178.186 176.094 0.142 0.000 1.067 73 V CA 1.558 63.890 62.300 0.053 0.000 1.081 73 V CB -0.793 31.032 31.823 0.004 0.000 0.686 73 V HN 0.413 nan 8.190 nan 0.000 0.468 74 E N 0.715 120.963 120.200 0.081 0.000 2.072 74 E HA -0.106 4.244 4.350 0.001 0.000 0.190 74 E C 2.323 178.960 176.600 0.061 0.000 0.982 74 E CA 1.671 58.120 56.400 0.082 0.000 0.803 74 E CB -0.305 29.430 29.700 0.058 0.000 0.755 74 E HN 0.674 nan 8.360 nan 0.000 0.453 75 T N 1.451 116.035 114.554 0.050 0.000 2.803 75 T HA -0.123 4.228 4.350 0.001 0.000 0.269 75 T C 1.743 176.456 174.700 0.023 0.000 1.052 75 T CA 0.767 62.909 62.100 0.069 0.000 1.136 75 T CB -0.111 68.800 68.868 0.071 0.000 0.864 75 T HN 0.116 nan 8.240 nan 0.000 0.467 76 L N 0.215 121.362 121.223 -0.126 0.000 2.456 76 L HA 0.122 4.463 4.340 0.001 0.000 0.224 76 L C 2.023 178.726 176.870 -0.280 0.000 1.148 76 L CA 0.734 55.320 54.840 -0.425 0.000 0.825 76 L CB -0.436 41.519 42.059 -0.172 0.000 0.937 76 L HN 0.553 nan 8.230 nan 0.000 0.450 77 G N -1.188 107.547 108.800 -0.108 0.000 2.163 77 G HA2 -0.247 3.714 3.960 0.001 0.000 0.213 77 G HA3 -0.247 3.714 3.960 0.001 0.000 0.213 77 G C 0.059 174.790 174.900 -0.282 0.000 0.991 77 G CA -0.626 44.375 45.100 -0.165 0.000 0.653 77 G HN 0.128 nan 8.290 nan 0.000 0.518 78 F N 1.037 121.002 119.950 0.026 0.000 2.375 78 F HA 0.565 5.091 4.527 -0.001 0.000 0.333 78 F C 0.697 176.511 175.800 0.023 0.000 1.104 78 F CA -1.010 57.010 58.000 0.033 0.000 1.149 78 F CB 1.031 40.055 39.000 0.040 0.000 1.190 78 F HN 0.010 nan 8.300 nan 0.000 0.533 79 N N 3.179 122.010 118.700 0.218 0.000 2.476 79 N HA 0.203 4.944 4.740 0.001 0.000 0.257 79 N C 0.381 175.959 175.510 0.114 0.000 0.970 79 N CA -0.170 52.955 53.050 0.125 0.000 0.938 79 N CB 1.101 39.637 38.487 0.082 0.000 1.144 79 N HN 0.705 nan 8.380 nan 0.000 0.500 80 L N 2.279 123.548 121.223 0.077 0.000 2.456 80 L HA -0.076 4.265 4.340 0.001 0.000 0.224 80 L C 1.806 178.694 176.870 0.030 0.000 1.148 80 L CA 0.848 55.715 54.840 0.045 0.000 0.825 80 L CB -0.121 41.949 42.059 0.018 0.000 0.937 80 L HN 0.525 nan 8.230 nan 0.000 0.450 81 T N -1.420 113.154 114.554 0.034 0.000 2.809 81 T HA -0.119 4.232 4.350 0.001 0.000 0.260 81 T C 1.372 176.091 174.700 0.032 0.000 1.039 81 T CA 1.145 63.260 62.100 0.025 0.000 1.141 81 T CB -0.101 68.779 68.868 0.021 0.000 0.869 81 T HN 0.271 nan 8.240 nan 0.000 0.437 82 D N 1.662 122.091 120.400 0.050 0.000 2.144 82 D HA -0.018 4.623 4.640 0.001 0.000 0.200 82 D C 1.198 177.536 176.300 0.063 0.000 0.978 82 D CA 1.159 55.193 54.000 0.057 0.000 0.833 82 D CB -0.147 40.696 40.800 0.071 0.000 0.961 82 D HN 0.527 nan 8.370 nan 0.000 0.470 83 T N -1.255 113.346 114.554 0.078 0.000 3.103 83 T HA 0.465 4.815 4.350 0.001 0.000 0.352 83 T C -3.042 171.672 174.700 0.023 0.000 1.048 83 T CA -1.982 60.157 62.100 0.064 0.000 1.175 83 T CB 2.229 71.171 68.868 0.123 0.000 1.029 83 T HN -0.306 nan 8.240 nan 0.000 0.498 84 P HA 0.104 nan 4.420 nan 0.000 0.269 84 P C 1.232 178.505 177.300 -0.046 0.000 1.217 84 P CA -0.576 62.511 63.100 -0.021 0.000 0.783 84 P CB 0.497 32.182 31.700 -0.025 0.000 0.898 85 M N 2.680 122.244 119.600 -0.060 0.000 2.144 85 M HA -0.176 4.304 4.480 0.001 0.000 0.260 85 M C 1.424 177.675 176.300 -0.081 0.000 1.067 85 M CA 2.024 57.272 55.300 -0.086 0.000 1.095 85 M CB -1.166 31.376 32.600 -0.097 0.000 1.365 85 M HN 0.088 nan 8.290 nan 0.000 0.406 86 V N -0.407 119.468 119.914 -0.064 0.000 2.427 86 V HA -0.235 3.886 4.120 0.001 0.000 0.248 86 V C 2.327 178.423 176.094 0.002 0.000 1.051 86 V CA 2.083 64.359 62.300 -0.041 0.000 1.048 86 V CB -0.821 30.970 31.823 -0.053 0.000 0.666 86 V HN 0.562 nan 8.190 nan 0.000 0.456 87 E N 0.033 120.226 120.200 -0.013 0.000 2.072 87 E HA -0.183 4.168 4.350 0.001 0.000 0.191 87 E C 2.231 178.844 176.600 0.022 0.000 0.985 87 E CA 1.335 57.744 56.400 0.016 0.000 0.801 87 E CB -0.083 29.615 29.700 -0.002 0.000 0.750 87 E HN 0.591 nan 8.360 nan 0.000 0.452 88 I N 0.842 121.377 120.570 -0.059 0.000 2.163 88 I HA -0.330 3.841 4.170 0.001 0.000 0.243 88 I C 2.559 178.706 176.117 0.050 0.000 1.085 88 I CA 1.341 62.558 61.300 -0.138 0.000 1.347 88 I CB -0.375 37.418 38.000 -0.345 0.000 1.044 88 I HN 0.185 nan 8.210 nan 0.000 0.408 89 Q N -0.384 119.454 119.800 0.064 0.000 2.084 89 Q HA -0.278 4.062 4.340 0.001 0.000 0.202 89 Q C 2.203 178.317 176.000 0.190 0.000 0.978 89 Q CA 1.895 57.805 55.803 0.179 0.000 0.844 89 Q CB -0.288 28.538 28.738 0.147 0.000 0.898 89 Q HN 0.540 nan 8.270 nan 0.000 0.426 90 H N -0.367 118.734 119.070 0.052 0.000 2.395 90 H HA -0.022 4.535 4.556 0.001 0.000 0.299 90 H C 1.968 177.316 175.328 0.033 0.000 1.070 90 H CA 1.601 57.661 56.048 0.020 0.000 1.356 90 H CB -0.297 29.462 29.762 -0.006 0.000 1.401 90 H HN 0.293 nan 8.280 nan 0.000 0.524 91 G N -0.777 108.078 108.800 0.092 0.000 2.418 91 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 91 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 91 G C 1.404 176.268 174.900 -0.060 0.000 1.158 91 G CA 0.749 45.855 45.100 0.010 0.000 0.771 91 G HN 0.405 nan 8.290 nan 0.000 0.545 92 F N 0.838 120.763 119.950 -0.041 0.000 2.259 92 F HA 0.030 4.558 4.527 0.002 0.000 0.298 92 F C 3.081 178.836 175.800 -0.074 0.000 1.088 92 F CA 1.324 59.324 58.000 -0.001 0.000 1.358 92 F CB 0.015 39.076 39.000 0.102 0.000 1.040 92 F HN 0.158 nan 8.300 nan 0.000 0.505 93 Q N -1.188 118.571 119.800 -0.068 0.000 2.079 93 Q HA -0.242 4.099 4.340 0.001 0.000 0.200 93 Q C 2.153 178.056 176.000 -0.161 0.000 0.974 93 Q CA 1.690 57.307 55.803 -0.310 0.000 0.840 93 Q CB -0.468 27.994 28.738 -0.459 0.000 0.898 93 Q HN 0.558 nan 8.270 nan 0.000 0.430 94 H N 0.048 118.951 119.070 -0.278 0.000 2.389 94 H HA -0.122 4.434 4.556 0.000 0.000 0.299 94 H C 2.128 177.368 175.328 -0.147 0.000 1.081 94 H CA 0.819 56.731 56.048 -0.227 0.000 1.345 94 H CB 0.234 29.842 29.762 -0.256 0.000 1.393 94 H HN 0.184 nan 8.280 nan 0.000 0.520 95 L N 1.126 122.205 121.223 -0.240 0.000 1.989 95 L HA -0.215 4.125 4.340 0.001 0.000 0.211 95 L C 2.210 179.012 176.870 -0.112 0.000 1.071 95 L CA 1.371 56.057 54.840 -0.257 0.000 0.749 95 L CB -0.671 41.211 42.059 -0.296 0.000 0.890 95 L HN 0.315 nan 8.230 nan 0.000 0.431 96 I N -0.970 119.588 120.570 -0.021 0.000 2.226 96 I HA -0.309 3.861 4.170 0.001 0.000 0.245 96 I C 2.875 179.015 176.117 0.037 0.000 1.100 96 I CA 1.432 62.760 61.300 0.047 0.000 1.374 96 I CB -1.926 36.142 38.000 0.115 0.000 1.057 96 I HN 0.520 nan 8.210 nan 0.000 0.413 97 C N 0.082 119.391 119.300 0.015 0.000 2.429 97 C HA -0.160 4.300 4.460 0.001 0.000 0.277 97 C C 3.410 178.453 174.990 0.088 0.000 1.262 97 C CA 1.680 60.730 59.018 0.054 0.000 1.733 97 C CB -0.838 26.932 27.740 0.049 0.000 2.010 97 C HN 0.552 nan 8.230 nan 0.000 0.483 98 S N -0.200 115.508 115.700 0.013 0.000 2.355 98 S HA -0.063 4.408 4.470 0.001 0.000 0.222 98 S C 1.795 176.438 174.600 0.072 0.000 1.031 98 S CA 1.696 59.895 58.200 -0.001 0.000 0.993 98 S CB -0.369 62.723 63.200 -0.181 0.000 0.859 98 S HN 0.693 nan 8.310 nan 0.000 0.453 99 L N 1.565 122.814 121.223 0.043 0.000 2.079 99 L HA -0.102 4.239 4.340 0.001 0.000 0.210 99 L C 2.027 178.967 176.870 0.116 0.000 1.081 99 L CA 1.054 55.939 54.840 0.076 0.000 0.752 99 L CB -0.606 41.488 42.059 0.058 0.000 0.896 99 L HN 0.304 nan 8.230 nan 0.000 0.433 100 N N -0.361 118.411 118.700 0.120 0.000 2.494 100 N HA -0.067 4.673 4.740 0.001 0.000 0.182 100 N C 0.383 175.968 175.510 0.125 0.000 1.076 100 N CA 0.219 53.339 53.050 0.117 0.000 0.908 100 N CB -0.135 38.413 38.487 0.101 0.000 0.967 100 N HN 0.096 nan 8.380 nan 0.000 0.449 101 F N 3.250 123.219 119.950 0.032 0.000 2.578 101 F HA 0.115 4.645 4.527 0.005 0.000 0.381 101 F C -1.792 174.026 175.800 0.030 0.000 1.069 101 F CA -2.084 55.934 58.000 0.029 0.000 1.231 101 F CB 0.433 39.450 39.000 0.028 0.000 1.086 101 F HN -0.078 nan 8.300 nan 0.000 0.564 102 P HA 0.011 nan 4.420 nan 0.000 0.258 102 P C -1.451 175.752 177.300 -0.162 0.000 1.187 102 P CA 0.477 63.365 63.100 -0.354 0.000 0.767 102 P CB 0.228 31.652 31.700 -0.459 0.000 0.770 103 K N 1.934 122.326 120.400 -0.013 0.000 2.270 103 K HA 0.595 4.916 4.320 0.001 0.000 0.255 103 K C 0.318 176.929 176.600 0.019 0.000 0.936 103 K CA -0.897 55.425 56.287 0.058 0.000 0.809 103 K CB 1.249 33.808 32.500 0.099 0.000 1.131 103 K HN 0.155 nan 8.250 nan 0.000 0.427 104 K N 1.944 122.362 120.400 0.031 0.000 2.448 104 K HA 0.018 4.339 4.320 0.001 0.000 0.278 104 K C 0.182 176.789 176.600 0.013 0.000 1.009 104 K CA 0.304 56.600 56.287 0.016 0.000 0.995 104 K CB -0.547 31.969 32.500 0.027 0.000 0.917 104 K HN 0.877 nan 8.250 nan 0.000 0.481 105 E N -1.867 118.330 120.200 -0.005 0.000 3.065 105 E HA -0.208 4.143 4.350 0.001 0.000 0.277 105 E C -0.239 176.334 176.600 -0.046 0.000 1.008 105 E CA 1.110 57.501 56.400 -0.015 0.000 0.864 105 E CB -1.511 28.196 29.700 0.011 0.000 1.439 105 E HN 0.592 nan 8.360 nan 0.000 0.445 106 L N 0.542 121.729 121.223 -0.060 0.000 2.476 106 L HA 0.328 4.668 4.340 0.001 0.000 0.269 106 L C -0.832 175.962 176.870 -0.127 0.000 0.965 106 L CA -0.606 54.157 54.840 -0.128 0.000 0.845 106 L CB 1.329 43.350 42.059 -0.063 0.000 1.259 106 L HN -0.078 nan 8.230 nan 0.000 0.403 107 E N 5.224 125.298 120.200 -0.210 0.000 2.089 107 E HA 0.399 4.750 4.350 0.001 0.000 0.284 107 E C -1.285 175.238 176.600 -0.128 0.000 1.023 107 E CA -0.462 55.862 56.400 -0.127 0.000 0.819 107 E CB 1.839 31.487 29.700 -0.086 0.000 1.076 107 E HN 0.291 nan 8.360 nan 0.000 0.396 108 L N 3.562 124.791 121.223 0.011 0.000 2.476 108 L HA 0.302 4.642 4.340 0.001 0.000 0.269 108 L C -1.624 175.323 176.870 0.128 0.000 0.965 108 L CA -0.394 54.508 54.840 0.103 0.000 0.845 108 L CB 1.655 43.811 42.059 0.161 0.000 1.259 108 L HN 0.350 nan 8.230 nan 0.000 0.403 109 Q N 5.557 125.460 119.800 0.173 0.000 2.289 109 Q HA 0.537 4.878 4.340 0.001 0.000 0.270 109 Q C -1.484 174.646 176.000 0.216 0.000 1.038 109 Q CA -0.235 55.676 55.803 0.180 0.000 0.812 109 Q CB 3.159 32.005 28.738 0.181 0.000 1.300 109 Q HN 0.818 nan 8.270 nan 0.000 0.427 110 I N 0.616 121.295 120.570 0.181 0.000 2.478 110 I HA 0.801 4.972 4.170 0.001 0.000 0.287 110 I C -0.734 175.449 176.117 0.111 0.000 1.042 110 I CA -0.344 61.054 61.300 0.163 0.000 1.067 110 I CB 1.489 39.568 38.000 0.131 0.000 1.233 110 I HN 0.609 nan 8.210 nan 0.000 0.431 111 G N 4.601 113.408 108.800 0.012 0.000 2.798 111 G HA2 0.650 4.611 3.960 0.001 0.000 0.286 111 G HA3 0.650 4.611 3.960 0.001 0.000 0.286 111 G C -1.900 172.616 174.900 -0.639 0.000 1.389 111 G CA -0.836 44.189 45.100 -0.125 0.000 0.894 111 G HN 0.813 nan 8.290 nan 0.000 0.488 112 N N -2.135 116.302 118.700 -0.438 0.000 2.708 112 N HA 0.754 5.494 4.740 0.001 0.000 0.257 112 N C -0.993 174.495 175.510 -0.036 0.000 1.373 112 N CA -0.410 52.399 53.050 -0.401 0.000 0.843 112 N CB 1.976 40.340 38.487 -0.204 0.000 1.503 112 N HN 1.023 nan 8.380 nan 0.000 0.504 113 A N 0.081 122.976 122.820 0.126 0.000 2.455 113 A HA 0.706 5.027 4.320 0.001 0.000 0.300 113 A C -1.992 175.707 177.584 0.192 0.000 1.040 113 A CA -0.605 51.560 52.037 0.213 0.000 0.697 113 A CB 1.203 20.489 19.000 0.477 0.000 1.265 113 A HN 0.687 nan 8.150 nan 0.000 0.407 114 L N 2.221 123.461 121.223 0.028 0.000 2.298 114 L HA 0.762 5.103 4.340 0.001 0.000 0.284 114 L C -1.724 175.178 176.870 0.054 0.000 1.013 114 L CA -0.435 54.472 54.840 0.112 0.000 0.824 114 L CB 0.433 42.518 42.059 0.044 0.000 1.221 114 L HN 0.506 nan 8.230 nan 0.000 0.418 115 F N 6.392 126.491 119.950 0.248 0.000 2.350 115 F HA 0.470 4.998 4.527 0.001 0.000 0.365 115 F C 0.201 176.200 175.800 0.332 0.000 1.122 115 F CA -0.330 57.832 58.000 0.269 0.000 1.139 115 F CB 0.553 39.706 39.000 0.255 0.000 1.220 115 F HN 0.254 nan 8.300 nan 0.000 0.499 116 I N 2.990 123.755 120.570 0.325 0.000 2.339 116 I HA 0.350 4.521 4.170 0.001 0.000 0.290 116 I C 0.920 177.216 176.117 0.299 0.000 0.994 116 I CA -0.833 60.643 61.300 0.292 0.000 1.191 116 I CB 1.198 39.287 38.000 0.149 0.000 1.343 116 I HN 0.658 nan 8.210 nan 0.000 0.458 117 G N 4.902 113.967 108.800 0.441 0.000 2.368 117 G HA2 -0.045 3.916 3.960 0.001 0.000 0.233 117 G HA3 -0.045 3.916 3.960 0.001 0.000 0.233 117 G C 0.800 175.773 174.900 0.122 0.000 1.267 117 G CA -0.281 45.057 45.100 0.396 0.000 0.873 117 G HN 0.763 nan 8.290 nan 0.000 0.539 118 K N 0.609 120.989 120.400 -0.033 0.000 2.160 118 K HA -0.142 4.179 4.320 0.001 0.000 0.206 118 K C 1.250 177.666 176.600 -0.307 0.000 1.047 118 K CA 1.350 57.486 56.287 -0.253 0.000 0.930 118 K CB -0.025 32.192 32.500 -0.471 0.000 0.720 118 K HN 0.666 nan 8.250 nan 0.000 0.450 119 H N -0.451 118.670 119.070 0.085 0.000 2.549 119 H HA 0.194 4.751 4.556 0.001 0.000 0.279 119 H C 0.619 175.981 175.328 0.057 0.000 1.018 119 H CA -0.100 55.985 56.048 0.063 0.000 1.175 119 H CB 0.236 30.032 29.762 0.057 0.000 1.485 119 H HN 0.048 nan 8.280 nan 0.000 0.543 120 L N 1.299 122.603 121.223 0.134 0.000 2.453 120 L HA 0.144 4.485 4.340 0.001 0.000 0.261 120 L C 0.559 177.472 176.870 0.072 0.000 1.179 120 L CA -0.055 54.843 54.840 0.096 0.000 0.813 120 L CB 0.851 42.961 42.059 0.085 0.000 1.110 120 L HN -0.054 nan 8.230 nan 0.000 0.466 121 K N 3.082 123.515 120.400 0.056 0.000 2.457 121 K HA 0.278 4.599 4.320 0.001 0.000 0.226 121 K C -2.395 174.232 176.600 0.045 0.000 1.114 121 K CA -1.578 54.737 56.287 0.048 0.000 1.089 121 K CB 0.429 32.954 32.500 0.042 0.000 1.739 121 K HN 0.273 nan 8.250 nan 0.000 0.473 122 P HA 0.028 nan 4.420 nan 0.000 0.271 122 P C -0.174 177.181 177.300 0.091 0.000 1.216 122 P CA -0.182 62.965 63.100 0.079 0.000 0.771 122 P CB 0.779 32.548 31.700 0.116 0.000 0.864 123 L N 2.667 123.954 121.223 0.106 0.000 2.477 123 L HA 0.070 4.411 4.340 0.001 0.000 0.272 123 L C 1.914 178.875 176.870 0.151 0.000 1.157 123 L CA -0.315 54.596 54.840 0.118 0.000 0.889 123 L CB 0.094 42.229 42.059 0.127 0.000 1.158 123 L HN 0.437 nan 8.230 nan 0.000 0.473 124 A N 3.930 126.808 122.820 0.096 0.000 2.125 124 A HA -0.173 4.147 4.320 0.001 0.000 0.219 124 A C 2.287 179.917 177.584 0.076 0.000 1.156 124 A CA 1.457 53.536 52.037 0.070 0.000 0.671 124 A CB -0.313 18.710 19.000 0.040 0.000 0.794 124 A HN 0.917 nan 8.150 nan 0.000 0.459 125 K N -0.887 119.580 120.400 0.112 0.000 1.985 125 K HA -0.197 4.124 4.320 0.001 0.000 0.210 125 K C 1.792 178.494 176.600 0.171 0.000 1.047 125 K CA 1.923 58.290 56.287 0.133 0.000 0.932 125 K CB -0.455 32.139 32.500 0.157 0.000 0.716 125 K HN 0.348 nan 8.250 nan 0.000 0.439 126 F N 1.698 121.699 119.950 0.085 0.000 2.171 126 F HA -0.113 4.414 4.527 0.001 0.000 0.300 126 F C 1.658 177.446 175.800 -0.020 0.000 1.090 126 F CA 1.234 59.286 58.000 0.087 0.000 1.293 126 F CB -0.070 38.998 39.000 0.115 0.000 1.013 126 F HN 0.027 nan 8.300 nan 0.000 0.486 127 L N 0.195 121.404 121.223 -0.024 0.000 2.005 127 L HA -0.251 4.089 4.340 0.001 0.000 0.207 127 L C 2.537 179.296 176.870 -0.185 0.000 1.072 127 L CA 1.766 56.515 54.840 -0.151 0.000 0.744 127 L CB -0.970 41.073 42.059 -0.026 0.000 0.895 127 L HN 0.280 nan 8.230 nan 0.000 0.433 128 N N -0.065 118.576 118.700 -0.098 0.000 2.223 128 N HA -0.198 4.543 4.740 0.001 0.000 0.185 128 N C 1.228 176.665 175.510 -0.121 0.000 1.016 128 N CA 1.454 54.451 53.050 -0.088 0.000 0.863 128 N CB 0.094 38.559 38.487 -0.036 0.000 0.983 128 N HN 0.312 nan 8.380 nan 0.000 0.429 129 D N 0.312 120.619 120.400 -0.155 0.000 2.137 129 D HA -0.092 4.548 4.640 0.001 0.000 0.202 129 D C 2.140 178.247 176.300 -0.321 0.000 0.970 129 D CA 0.914 54.798 54.000 -0.193 0.000 0.837 129 D CB -0.246 40.479 40.800 -0.125 0.000 0.981 129 D HN 0.290 nan 8.370 nan 0.000 0.475 130 V N -0.420 119.198 119.914 -0.494 0.000 2.427 130 V HA -0.183 3.938 4.120 0.001 0.000 0.248 130 V C 2.048 178.023 176.094 -0.197 0.000 1.051 130 V CA 1.346 63.403 62.300 -0.406 0.000 1.048 130 V CB -0.642 30.752 31.823 -0.715 0.000 0.666 130 V HN -0.039 nan 8.190 nan 0.000 0.456 131 K N 1.333 121.608 120.400 -0.209 0.000 2.002 131 K HA -0.111 4.210 4.320 0.001 0.000 0.209 131 K C 2.432 178.975 176.600 -0.096 0.000 1.048 131 K CA 2.294 58.497 56.287 -0.140 0.000 0.930 131 K CB -0.578 31.837 32.500 -0.141 0.000 0.714 131 K HN 0.784 nan 8.250 nan 0.000 0.438 132 T N -0.965 113.529 114.554 -0.099 0.000 2.942 132 T HA 0.035 4.385 4.350 0.001 0.000 0.265 132 T C 1.798 176.447 174.700 -0.084 0.000 1.062 132 T CA 0.662 62.717 62.100 -0.075 0.000 1.139 132 T CB -0.069 68.762 68.868 -0.061 0.000 0.883 132 T HN 0.047 nan 8.240 nan 0.000 0.468 133 L N -1.861 119.290 121.223 -0.120 0.000 2.470 133 L HA 0.348 4.689 4.340 0.001 0.000 0.219 133 L C 1.160 177.856 176.870 -0.291 0.000 1.071 133 L CA 0.435 55.150 54.840 -0.208 0.000 0.850 133 L CB 0.104 41.998 42.059 -0.276 0.000 1.040 133 L HN 0.188 nan 8.230 nan 0.000 0.475 134 Y N -0.826 119.383 120.300 -0.151 0.000 2.660 134 Y HA 0.181 4.732 4.550 0.002 0.000 0.254 134 Y C 0.485 176.332 175.900 -0.090 0.000 1.176 134 Y CA -0.573 57.459 58.100 -0.113 0.000 1.195 134 Y CB 0.462 38.829 38.460 -0.156 0.000 1.190 134 Y HN 0.005 nan 8.280 nan 0.000 0.535 135 E N -1.175 119.049 120.200 0.040 0.000 3.426 135 E HA -0.205 4.145 4.350 0.001 0.000 0.291 135 E C -0.093 176.509 176.600 0.003 0.000 0.898 135 E CA 1.159 57.571 56.400 0.020 0.000 0.970 135 E CB -2.050 27.679 29.700 0.047 0.000 1.489 135 E HN 0.341 nan 8.360 nan 0.000 0.461 136 T N 1.727 116.264 114.554 -0.029 0.000 2.933 136 T HA 0.047 4.397 4.350 0.001 0.000 0.306 136 T C 0.593 175.228 174.700 -0.109 0.000 1.045 136 T CA 0.612 62.664 62.100 -0.079 0.000 1.143 136 T CB 0.520 69.288 68.868 -0.166 0.000 1.003 136 T HN 0.050 nan 8.240 nan 0.000 0.540 137 E N 1.522 121.665 120.200 -0.095 0.000 2.175 137 E HA 0.479 4.830 4.350 0.001 0.000 0.278 137 E C -0.841 175.472 176.600 -0.477 0.000 0.969 137 E CA -0.703 55.539 56.400 -0.265 0.000 0.796 137 E CB 1.544 31.178 29.700 -0.110 0.000 1.104 137 E HN 0.249 nan 8.360 nan 0.000 0.395 138 V N 4.198 123.693 119.914 -0.698 0.000 2.495 138 V HA 0.436 4.557 4.120 0.001 0.000 0.298 138 V C -0.999 174.557 176.094 -0.896 0.000 1.031 138 V CA -0.672 61.280 62.300 -0.580 0.000 0.871 138 V CB 0.699 32.327 31.823 -0.324 0.000 0.988 138 V HN 0.524 nan 8.190 nan 0.000 0.432 139 F N 1.878 121.607 119.950 -0.368 0.000 2.539 139 F HA 0.448 4.976 4.527 0.001 0.000 0.318 139 F C 0.481 176.172 175.800 -0.181 0.000 1.135 139 F CA -0.530 57.272 58.000 -0.330 0.000 0.915 139 F CB 2.164 40.825 39.000 -0.564 0.000 1.176 139 F HN 0.389 nan 8.300 nan 0.000 0.440 140 S N 2.024 117.747 115.700 0.038 0.000 2.488 140 S HA 0.440 4.910 4.470 0.001 0.000 0.278 140 S C -0.275 174.327 174.600 0.002 0.000 1.259 140 S CA -0.086 58.123 58.200 0.017 0.000 1.061 140 S CB 0.005 63.196 63.200 -0.016 0.000 0.910 140 S HN 0.628 nan 8.310 nan 0.000 0.491 141 T N 4.288 118.806 114.554 -0.061 0.000 2.807 141 T HA 0.240 4.591 4.350 0.001 0.000 0.279 141 T C -0.760 173.724 174.700 -0.360 0.000 0.993 141 T CA -0.686 61.249 62.100 -0.276 0.000 0.970 141 T CB 1.262 69.789 68.868 -0.569 0.000 0.950 141 T HN 0.552 nan 8.240 nan 0.000 0.441 142 D N 2.266 122.497 120.400 -0.281 0.000 2.435 142 D HA 0.170 4.811 4.640 0.001 0.000 0.230 142 D C 0.103 176.301 176.300 -0.169 0.000 1.215 142 D CA -0.662 53.244 54.000 -0.157 0.000 0.947 142 D CB -0.044 40.708 40.800 -0.080 0.000 1.048 142 D HN 0.378 nan 8.370 nan 0.000 0.512 143 F N 0.921 120.906 119.950 0.059 0.000 2.748 143 F HA -0.070 4.458 4.527 0.001 0.000 0.299 143 F C 2.601 178.436 175.800 0.058 0.000 1.154 143 F CA 0.261 58.297 58.000 0.060 0.000 1.446 143 F CB -0.214 38.829 39.000 0.071 0.000 1.112 143 F HN 0.323 nan 8.300 nan 0.000 0.584 144 S N -0.918 114.903 115.700 0.201 0.000 2.481 144 S HA -0.112 4.358 4.470 0.001 0.000 0.231 144 S C 1.048 175.704 174.600 0.094 0.000 0.996 144 S CA 0.490 58.775 58.200 0.142 0.000 0.942 144 S CB -0.419 62.859 63.200 0.130 0.000 0.768 144 S HN 0.270 nan 8.310 nan 0.000 0.520 145 N N 1.030 119.772 118.700 0.070 0.000 2.955 145 N HA 0.269 5.009 4.740 0.001 0.000 0.242 145 N C 0.300 175.843 175.510 0.056 0.000 1.123 145 N CA -0.378 52.698 53.050 0.043 0.000 0.949 145 N CB 0.602 39.096 38.487 0.010 0.000 1.214 145 N HN 0.242 nan 8.380 nan 0.000 0.504 146 I N 1.665 122.288 120.570 0.089 0.000 2.394 146 I HA -0.143 4.028 4.170 0.001 0.000 0.251 146 I C 2.076 178.236 176.117 0.072 0.000 1.136 146 I CA 1.261 62.636 61.300 0.125 0.000 1.425 146 I CB -0.294 37.775 38.000 0.115 0.000 1.079 146 I HN 0.441 nan 8.210 nan 0.000 0.425 147 S N -0.015 115.706 115.700 0.034 0.000 2.371 147 S HA -0.068 4.402 4.470 0.001 0.000 0.224 147 S C 2.289 176.880 174.600 -0.015 0.000 1.029 147 S CA 1.125 59.330 58.200 0.007 0.000 0.978 147 S CB -0.474 62.727 63.200 0.002 0.000 0.833 147 S HN 0.554 nan 8.310 nan 0.000 0.466 148 A N 1.303 124.112 122.820 -0.018 0.000 1.930 148 A HA 0.252 4.573 4.320 0.001 0.000 0.217 148 A C 2.428 179.970 177.584 -0.070 0.000 1.175 148 A CA 1.737 53.749 52.037 -0.041 0.000 0.627 148 A CB -1.285 17.692 19.000 -0.037 0.000 0.815 148 A HN 0.731 nan 8.150 nan 0.000 0.443 149 A N -0.185 122.592 122.820 -0.070 0.000 1.902 149 A HA -0.175 4.146 4.320 0.001 0.000 0.217 149 A C 2.138 179.652 177.584 -0.117 0.000 1.181 149 A CA 1.968 53.927 52.037 -0.131 0.000 0.623 149 A CB -0.460 18.460 19.000 -0.133 0.000 0.818 149 A HN 0.532 nan 8.150 nan 0.000 0.443 150 K N -0.919 119.448 120.400 -0.054 0.000 2.057 150 K HA -0.253 4.068 4.320 0.001 0.000 0.207 150 K C 2.328 178.849 176.600 -0.131 0.000 1.049 150 K CA 1.841 58.075 56.287 -0.088 0.000 0.931 150 K CB -0.136 32.331 32.500 -0.056 0.000 0.714 150 K HN 0.459 nan 8.250 nan 0.000 0.440 151 Q N 1.205 120.945 119.800 -0.101 0.000 2.124 151 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 151 Q C 1.775 177.706 176.000 -0.114 0.000 0.977 151 Q CA 1.902 57.647 55.803 -0.097 0.000 0.850 151 Q CB -0.053 28.643 28.738 -0.070 0.000 0.901 151 Q HN 0.383 nan 8.270 nan 0.000 0.429 152 E N -0.402 119.717 120.200 -0.134 0.000 2.051 152 E HA -0.195 4.155 4.350 0.001 0.000 0.192 152 E C 1.885 178.366 176.600 -0.198 0.000 0.991 152 E CA 1.508 57.823 56.400 -0.141 0.000 0.799 152 E CB -0.193 29.422 29.700 -0.142 0.000 0.748 152 E HN 0.522 nan 8.360 nan 0.000 0.449 153 I N 1.265 121.605 120.570 -0.384 0.000 2.202 153 I HA -0.272 3.898 4.170 0.001 0.000 0.242 153 I C 2.270 178.259 176.117 -0.214 0.000 1.091 153 I CA 0.839 61.803 61.300 -0.561 0.000 1.368 153 I CB -0.441 37.136 38.000 -0.705 0.000 1.058 153 I HN 0.118 nan 8.210 nan 0.000 0.410 154 N N 0.415 119.004 118.700 -0.185 0.000 2.104 154 N HA -0.198 4.542 4.740 0.001 0.000 0.190 154 N C 2.042 177.501 175.510 -0.085 0.000 1.024 154 N CA 1.809 54.785 53.050 -0.124 0.000 0.853 154 N CB -0.443 37.969 38.487 -0.126 0.000 1.008 154 N HN 0.275 nan 8.380 nan 0.000 0.424 155 S N -0.124 115.529 115.700 -0.079 0.000 2.368 155 S HA -0.186 4.284 4.470 0.001 0.000 0.224 155 S C 1.915 176.483 174.600 -0.054 0.000 1.029 155 S CA 1.268 59.430 58.200 -0.064 0.000 0.988 155 S CB -0.344 62.822 63.200 -0.057 0.000 0.838 155 S HN 0.491 nan 8.310 nan 0.000 0.462 156 H N 0.521 119.526 119.070 -0.107 0.000 2.352 156 H HA 0.000 4.557 4.556 0.001 0.000 0.299 156 H C 1.893 177.132 175.328 -0.149 0.000 1.097 156 H CA 2.117 58.112 56.048 -0.087 0.000 1.311 156 H CB -0.440 29.347 29.762 0.041 0.000 1.377 156 H HN 0.269 nan 8.280 nan 0.000 0.504 157 V N 0.472 120.336 119.914 -0.085 0.000 2.358 157 V HA -0.205 3.915 4.120 0.001 0.000 0.246 157 V C 2.390 178.369 176.094 -0.192 0.000 1.047 157 V CA 2.104 64.319 62.300 -0.143 0.000 1.035 157 V CB -0.523 31.328 31.823 0.047 0.000 0.658 157 V HN 0.538 nan 8.190 nan 0.000 0.452 158 E N -0.309 119.808 120.200 -0.137 0.000 2.058 158 E HA -0.305 4.045 4.350 0.001 0.000 0.194 158 E C 2.221 178.714 176.600 -0.180 0.000 0.997 158 E CA 1.967 58.291 56.400 -0.127 0.000 0.801 158 E CB -0.168 29.474 29.700 -0.097 0.000 0.746 158 E HN 0.528 nan 8.360 nan 0.000 0.450 159 M N 0.090 119.555 119.600 -0.225 0.000 2.117 159 M HA -0.187 4.294 4.480 0.001 0.000 0.262 159 M C 2.049 178.159 176.300 -0.316 0.000 1.065 159 M CA 1.437 56.591 55.300 -0.244 0.000 1.114 159 M CB 0.211 32.668 32.600 -0.239 0.000 1.361 159 M HN 0.034 nan 8.290 nan 0.000 0.408 160 Q N -0.915 118.600 119.800 -0.475 0.000 2.311 160 Q HA -0.024 4.316 4.340 0.001 0.000 0.203 160 Q C 1.577 177.384 176.000 -0.321 0.000 0.954 160 Q CA 1.644 57.127 55.803 -0.534 0.000 0.885 160 Q CB -0.345 27.685 28.738 -1.180 0.000 0.963 160 Q HN 0.634 nan 8.270 nan 0.000 0.471 161 T N -1.812 112.596 114.554 -0.243 0.000 3.244 161 T HA 0.149 4.500 4.350 0.001 0.000 0.254 161 T C 0.197 174.743 174.700 -0.256 0.000 1.024 161 T CA -0.446 61.584 62.100 -0.116 0.000 0.920 161 T CB 0.121 69.007 68.868 0.030 0.000 1.042 161 T HN -0.038 nan 8.240 nan 0.000 0.572 162 K N 0.880 121.073 120.400 -0.345 0.000 3.148 162 K HA -0.218 4.103 4.320 0.001 0.000 0.267 162 K C 1.253 177.741 176.600 -0.187 0.000 0.996 162 K CA 0.803 56.892 56.287 -0.330 0.000 0.737 162 K CB -2.346 29.816 32.500 -0.563 0.000 1.308 162 K HN 1.139 nan 8.250 nan 0.000 0.470 163 G N -0.521 108.194 108.800 -0.142 0.000 2.179 163 G HA2 -0.369 3.592 3.960 0.001 0.000 0.260 163 G HA3 -0.369 3.592 3.960 0.001 0.000 0.260 163 G C 0.948 175.814 174.900 -0.058 0.000 0.977 163 G CA 0.670 45.714 45.100 -0.093 0.000 0.641 163 G HN 0.307 nan 8.290 nan 0.000 0.533 164 K N -0.275 120.105 120.400 -0.034 0.000 2.211 164 K HA 0.287 4.607 4.320 0.001 0.000 0.201 164 K C 1.150 177.762 176.600 0.020 0.000 1.052 164 K CA 0.769 57.065 56.287 0.014 0.000 0.973 164 K CB 0.221 32.773 32.500 0.085 0.000 0.766 164 K HN 0.415 nan 8.250 nan 0.000 0.466 165 V N 2.983 122.906 119.914 0.015 0.000 2.277 165 V HA 0.192 4.312 4.120 0.001 0.000 0.269 165 V C -0.239 175.844 176.094 -0.019 0.000 1.036 165 V CA -0.711 61.598 62.300 0.015 0.000 0.821 165 V CB 1.216 33.067 31.823 0.046 0.000 1.052 165 V HN -0.222 nan 8.190 nan 0.000 0.462 166 V N 3.364 123.262 119.914 -0.026 0.000 2.472 166 V HA 0.737 4.858 4.120 0.001 0.000 0.290 166 V C 1.102 177.168 176.094 -0.047 0.000 1.037 166 V CA 0.265 62.540 62.300 -0.042 0.000 0.908 166 V CB 1.167 32.965 31.823 -0.041 0.000 0.985 166 V HN 1.071 nan 8.190 nan 0.000 0.454 167 G N 3.615 112.377 108.800 -0.063 0.000 2.272 167 G HA2 -0.221 3.740 3.960 0.001 0.000 0.280 167 G HA3 -0.221 3.740 3.960 0.001 0.000 0.280 167 G C 0.424 175.270 174.900 -0.090 0.000 1.067 167 G CA 0.431 45.485 45.100 -0.076 0.000 0.902 167 G HN 0.900 nan 8.290 nan 0.000 0.500 168 L N -0.188 120.976 121.223 -0.098 0.000 2.012 168 L HA 0.206 4.547 4.340 0.001 0.000 0.210 168 L C 1.617 178.364 176.870 -0.204 0.000 1.073 168 L CA 1.788 56.565 54.840 -0.106 0.000 0.748 168 L CB -0.051 41.963 42.059 -0.074 0.000 0.891 168 L HN 0.468 nan 8.230 nan 0.000 0.431 169 I N 0.253 120.634 120.570 -0.314 0.000 2.304 169 I HA 0.117 4.288 4.170 0.001 0.000 0.291 169 I C 0.797 176.772 176.117 -0.236 0.000 1.018 169 I CA -0.462 60.562 61.300 -0.461 0.000 1.260 169 I CB 1.266 38.865 38.000 -0.668 0.000 1.390 169 I HN 0.231 nan 8.210 nan 0.000 0.475 170 Q N 3.438 123.144 119.800 -0.156 0.000 2.089 170 Q HA 0.134 4.474 4.340 0.001 0.000 0.195 170 Q C -0.171 175.793 176.000 -0.060 0.000 0.963 170 Q CA 1.236 56.989 55.803 -0.083 0.000 0.834 170 Q CB 0.375 29.085 28.738 -0.046 0.000 0.906 170 Q HN 0.596 nan 8.270 nan 0.000 0.452 171 D N -0.033 120.343 120.400 -0.040 0.000 2.780 171 D HA 0.385 5.025 4.640 0.001 0.000 0.242 171 D C -1.084 175.239 176.300 0.038 0.000 1.135 171 D CA -0.498 53.504 54.000 0.004 0.000 0.859 171 D CB 2.350 43.167 40.800 0.028 0.000 1.530 171 D HN -0.091 nan 8.370 nan 0.000 0.493 172 L N 2.017 123.269 121.223 0.049 0.000 2.404 172 L HA 0.274 4.614 4.340 0.001 0.000 0.272 172 L C -0.305 176.611 176.870 0.077 0.000 0.980 172 L CA -0.548 54.351 54.840 0.098 0.000 0.836 172 L CB 1.418 43.527 42.059 0.084 0.000 1.238 172 L HN 0.163 nan 8.230 nan 0.000 0.408 173 K N 6.441 126.885 120.400 0.074 0.000 2.524 173 K HA 0.031 4.352 4.320 0.001 0.000 0.279 173 K C -1.498 175.119 176.600 0.028 0.000 0.993 173 K CA -0.644 55.667 56.287 0.040 0.000 1.030 173 K CB 0.440 32.953 32.500 0.022 0.000 0.891 173 K HN 0.443 nan 8.250 nan 0.000 0.488 174 P HA -0.183 nan 4.420 nan 0.000 0.218 174 P C 0.214 177.533 177.300 0.031 0.000 1.148 174 P CA 1.443 64.566 63.100 0.039 0.000 0.822 174 P CB 0.025 31.746 31.700 0.034 0.000 0.784 175 N N -1.156 117.547 118.700 0.005 0.000 2.362 175 N HA -0.007 4.734 4.740 0.001 0.000 0.204 175 N C -0.198 175.266 175.510 -0.076 0.000 1.166 175 N CA 0.135 53.178 53.050 -0.012 0.000 0.831 175 N CB -1.389 37.093 38.487 -0.008 0.000 1.008 175 N HN -0.094 nan 8.380 nan 0.000 0.472 176 T N 1.903 116.375 114.554 -0.138 0.000 2.908 176 T HA 0.125 4.476 4.350 0.001 0.000 0.301 176 T C 1.489 175.840 174.700 -0.582 0.000 1.019 176 T CA -0.014 61.874 62.100 -0.353 0.000 1.152 176 T CB 0.413 69.019 68.868 -0.437 0.000 0.966 176 T HN 0.444 nan 8.240 nan 0.000 0.540 177 I N 0.023 120.285 120.570 -0.515 0.000 4.327 177 I HA 0.529 4.699 4.170 0.001 0.000 0.331 177 I C 0.064 176.025 176.117 -0.259 0.000 1.348 177 I CA -0.302 60.799 61.300 -0.332 0.000 1.152 177 I CB 0.429 38.390 38.000 -0.065 0.000 1.151 177 I HN 0.452 nan 8.210 nan 0.000 0.410 178 M N 1.958 121.333 119.600 -0.376 0.000 2.414 178 M HA 0.593 5.073 4.480 0.001 0.000 0.287 178 M C -2.265 173.992 176.300 -0.071 0.000 1.181 178 M CA -0.538 54.717 55.300 -0.074 0.000 0.933 178 M CB 3.005 35.591 32.600 -0.024 0.000 1.732 178 M HN -0.125 nan 8.290 nan 0.000 0.486 179 V N 4.749 124.796 119.914 0.223 0.000 2.577 179 V HA 0.501 4.621 4.120 0.001 0.000 0.303 179 V C -0.978 175.314 176.094 0.331 0.000 1.042 179 V CA -0.716 61.740 62.300 0.259 0.000 0.872 179 V CB 1.884 33.954 31.823 0.411 0.000 0.998 179 V HN 0.828 nan 8.190 nan 0.000 0.423 180 L N 6.974 128.314 121.223 0.195 0.000 2.272 180 L HA 0.797 5.138 4.340 0.001 0.000 0.289 180 L C -0.500 176.523 176.870 0.254 0.000 1.032 180 L CA -0.503 54.456 54.840 0.198 0.000 0.810 180 L CB 1.472 43.571 42.059 0.067 0.000 1.205 180 L HN 0.650 nan 8.230 nan 0.000 0.422 181 V N 2.491 122.607 119.914 0.336 0.000 2.628 181 V HA 0.608 4.728 4.120 0.001 0.000 0.306 181 V C -0.732 175.462 176.094 0.168 0.000 1.045 181 V CA -0.726 61.781 62.300 0.345 0.000 0.905 181 V CB 1.672 33.798 31.823 0.504 0.000 0.997 181 V HN 0.880 nan 8.190 nan 0.000 0.436 182 N N 2.682 121.458 118.700 0.126 0.000 2.269 182 N HA 0.575 5.316 4.740 0.001 0.000 0.304 182 N C -1.779 173.772 175.510 0.069 0.000 1.072 182 N CA -0.377 52.634 53.050 -0.065 0.000 0.802 182 N CB 2.656 41.158 38.487 0.026 0.000 1.348 182 N HN 0.920 nan 8.380 nan 0.000 0.484 183 Y N 1.047 121.471 120.300 0.207 0.000 2.492 183 Y HA 0.665 5.216 4.550 0.002 0.000 0.346 183 Y C -0.888 175.123 175.900 0.185 0.000 0.997 183 Y CA -1.134 57.082 58.100 0.193 0.000 1.025 183 Y CB 1.418 39.974 38.460 0.160 0.000 1.263 183 Y HN 0.347 nan 8.280 nan 0.000 0.454 184 I N 3.331 124.120 120.570 0.365 0.000 2.533 184 I HA 0.412 4.583 4.170 0.001 0.000 0.290 184 I C -1.588 174.723 176.117 0.323 0.000 1.056 184 I CA -0.547 60.931 61.300 0.295 0.000 1.057 184 I CB 1.653 39.785 38.000 0.220 0.000 1.240 184 I HN 0.963 nan 8.210 nan 0.000 0.423 185 H N 7.437 126.626 119.070 0.199 0.000 2.600 185 H HA 0.426 4.983 4.556 0.001 0.000 0.357 185 H C -2.283 173.164 175.328 0.199 0.000 1.106 185 H CA -0.585 55.562 56.048 0.166 0.000 1.193 185 H CB 2.239 32.059 29.762 0.096 0.000 1.594 185 H HN 0.585 nan 8.280 nan 0.000 0.526 186 F N 4.934 124.487 119.950 -0.662 0.000 2.557 186 F HA 0.441 4.968 4.527 0.001 0.000 0.316 186 F C -1.558 173.870 175.800 -0.620 0.000 1.141 186 F CA -0.589 57.119 58.000 -0.487 0.000 0.922 186 F CB 1.250 40.093 39.000 -0.261 0.000 1.194 186 F HN 0.478 nan 8.300 nan 0.000 0.443 187 K N 5.160 124.888 120.400 -1.119 0.000 2.535 187 K HA 0.853 5.174 4.320 0.001 0.000 0.250 187 K C -2.024 174.021 176.600 -0.925 0.000 0.948 187 K CA -0.661 55.104 56.287 -0.871 0.000 0.796 187 K CB 1.798 34.071 32.500 -0.379 0.000 1.216 187 K HN 0.859 nan 8.250 nan 0.000 0.432 188 A N 3.069 125.355 122.820 -0.890 0.000 2.604 188 A HA 0.519 4.840 4.320 0.001 0.000 0.295 188 A C -1.828 175.545 177.584 -0.352 0.000 1.067 188 A CA -0.807 50.832 52.037 -0.663 0.000 0.683 188 A CB 1.795 20.207 19.000 -0.980 0.000 1.281 188 A HN 0.562 nan 8.150 nan 0.000 0.407 189 Q N 0.305 120.032 119.800 -0.120 0.000 2.230 189 Q HA 0.460 4.801 4.340 0.001 0.000 0.253 189 Q C -1.071 175.030 176.000 0.167 0.000 0.919 189 Q CA 0.154 55.943 55.803 -0.023 0.000 0.908 189 Q CB 0.742 29.501 28.738 0.035 0.000 1.245 189 Q HN 0.660 nan 8.270 nan 0.000 0.437 190 W N 1.087 122.559 121.300 0.287 0.000 2.231 190 W HA 0.131 4.792 4.660 0.000 0.000 0.341 190 W C 1.287 177.871 176.519 0.108 0.000 1.298 190 W CA -0.093 57.353 57.345 0.169 0.000 1.266 190 W CB 0.467 30.006 29.460 0.132 0.000 1.172 190 W HN 0.851 nan 8.180 nan 0.000 0.568 191 A N 3.014 126.038 122.820 0.339 0.000 1.917 191 A HA -0.201 4.120 4.320 0.001 0.000 0.219 191 A C 0.921 178.576 177.584 0.119 0.000 1.182 191 A CA 1.288 53.437 52.037 0.185 0.000 0.633 191 A CB -0.350 18.732 19.000 0.136 0.000 0.819 191 A HN 0.672 nan 8.150 nan 0.000 0.448 192 N N 0.527 119.288 118.700 0.100 0.000 2.706 192 N HA 0.336 5.077 4.740 0.001 0.000 0.240 192 N C -3.119 172.369 175.510 -0.037 0.000 1.039 192 N CA -1.165 51.866 53.050 -0.032 0.000 0.888 192 N CB 1.240 39.607 38.487 -0.200 0.000 1.128 192 N HN 0.125 nan 8.380 nan 0.000 0.512 193 P HA 0.145 nan 4.420 nan 0.000 0.272 193 P C -0.258 177.045 177.300 0.005 0.000 1.223 193 P CA 0.089 63.321 63.100 0.219 0.000 0.784 193 P CB 0.475 32.322 31.700 0.245 0.000 0.923 194 F N 0.316 120.337 119.950 0.117 0.000 2.410 194 F HA 0.158 4.685 4.527 0.001 0.000 0.334 194 F C 1.367 177.201 175.800 0.057 0.000 1.134 194 F CA 0.145 58.168 58.000 0.039 0.000 1.227 194 F CB 0.290 39.300 39.000 0.017 0.000 1.194 194 F HN 0.211 nan 8.300 nan 0.000 0.571 195 D N 3.971 124.490 120.400 0.199 0.000 2.316 195 D HA 0.160 4.801 4.640 0.001 0.000 0.245 195 D C -1.575 174.808 176.300 0.137 0.000 1.171 195 D CA -2.514 51.560 54.000 0.124 0.000 0.856 195 D CB 1.357 42.191 40.800 0.056 0.000 1.090 195 D HN 0.108 nan 8.370 nan 0.000 0.476 196 P HA -0.146 nan 4.420 nan 0.000 0.220 196 P C 1.091 178.440 177.300 0.083 0.000 1.148 196 P CA 0.756 63.920 63.100 0.106 0.000 0.803 196 P CB 0.053 31.811 31.700 0.097 0.000 0.782 197 S N -0.486 115.256 115.700 0.070 0.000 2.547 197 S HA -0.031 4.439 4.470 0.001 0.000 0.235 197 S C 1.566 176.204 174.600 0.064 0.000 0.980 197 S CA 0.596 58.830 58.200 0.058 0.000 0.941 197 S CB -0.775 62.451 63.200 0.044 0.000 0.763 197 S HN 0.225 nan 8.310 nan 0.000 0.532 198 K N 0.720 121.164 120.400 0.074 0.000 2.358 198 K HA 0.170 4.491 4.320 0.001 0.000 0.200 198 K C -0.265 176.414 176.600 0.132 0.000 1.030 198 K CA -0.011 56.330 56.287 0.090 0.000 1.097 198 K CB 0.510 33.032 32.500 0.035 0.000 0.862 198 K HN 0.226 nan 8.250 nan 0.000 0.534 199 T N 2.083 116.702 114.554 0.108 0.000 2.814 199 T HA 0.045 4.396 4.350 0.001 0.000 0.297 199 T C -0.201 174.557 174.700 0.096 0.000 0.956 199 T CA 0.048 62.206 62.100 0.096 0.000 1.123 199 T CB 0.944 69.851 68.868 0.066 0.000 0.902 199 T HN 0.104 nan 8.240 nan 0.000 0.528 200 E N 2.254 122.519 120.200 0.108 0.000 2.223 200 E HA 0.066 4.416 4.350 0.001 0.000 0.282 200 E C 0.203 176.843 176.600 0.065 0.000 1.046 200 E CA -0.572 55.882 56.400 0.090 0.000 0.857 200 E CB 0.591 30.351 29.700 0.100 0.000 1.055 200 E HN 0.493 nan 8.360 nan 0.000 0.409 201 D N 1.610 122.043 120.400 0.054 0.000 2.149 201 D HA -0.129 4.511 4.640 0.001 0.000 0.198 201 D C 0.234 176.558 176.300 0.040 0.000 0.990 201 D CA 1.172 55.199 54.000 0.045 0.000 0.839 201 D CB 0.167 40.990 40.800 0.039 0.000 0.948 201 D HN 0.151 nan 8.370 nan 0.000 0.460 202 S N -0.639 115.083 115.700 0.036 0.000 2.721 202 S HA 0.483 4.954 4.470 0.001 0.000 0.264 202 S C -1.165 173.450 174.600 0.025 0.000 1.161 202 S CA -0.575 57.643 58.200 0.029 0.000 1.113 202 S CB 0.646 63.860 63.200 0.023 0.000 1.079 202 S HN -0.009 nan 8.310 nan 0.000 0.479 203 S N 2.634 118.352 115.700 0.029 0.000 2.568 203 S HA 0.711 5.181 4.470 0.001 0.000 0.293 203 S C -0.408 174.210 174.600 0.030 0.000 1.089 203 S CA -0.447 57.762 58.200 0.016 0.000 0.945 203 S CB 1.707 64.917 63.200 0.016 0.000 1.077 203 S HN 0.641 nan 8.310 nan 0.000 0.485 204 S N 2.369 118.073 115.700 0.006 0.000 2.548 204 S HA 0.461 4.932 4.470 0.001 0.000 0.277 204 S C -0.943 173.698 174.600 0.068 0.000 1.315 204 S CA -0.170 58.045 58.200 0.025 0.000 1.050 204 S CB 0.038 63.225 63.200 -0.021 0.000 0.918 204 S HN 0.514 nan 8.310 nan 0.000 0.497 205 F N 3.649 123.565 119.950 -0.057 0.000 2.507 205 F HA 0.469 4.996 4.527 0.001 0.000 0.328 205 F C -0.770 175.000 175.800 -0.050 0.000 1.136 205 F CA -1.134 56.828 58.000 -0.063 0.000 0.930 205 F CB 0.776 39.732 39.000 -0.074 0.000 1.166 205 F HN 0.354 nan 8.300 nan 0.000 0.436 206 L N 7.968 129.006 121.223 -0.308 0.000 2.433 206 L HA 0.223 4.563 4.340 0.001 0.000 0.275 206 L C 0.820 177.668 176.870 -0.037 0.000 1.128 206 L CA 0.507 55.253 54.840 -0.156 0.000 0.875 206 L CB 0.445 42.377 42.059 -0.212 0.000 1.171 206 L HN 0.734 nan 8.230 nan 0.000 0.463 207 I N 0.253 120.888 120.570 0.110 0.000 3.645 207 I HA 0.376 4.546 4.170 0.001 0.000 0.300 207 I C -0.367 175.797 176.117 0.078 0.000 1.260 207 I CA 0.061 61.454 61.300 0.155 0.000 1.365 207 I CB 0.097 38.187 38.000 0.151 0.000 1.077 207 I HN 0.613 nan 8.210 nan 0.000 0.439 208 D N -0.663 119.760 120.400 0.037 0.000 2.725 208 D HA 0.101 4.741 4.640 0.001 0.000 0.292 208 D C 0.508 176.809 176.300 0.002 0.000 1.288 208 D CA -0.782 53.231 54.000 0.023 0.000 0.784 208 D CB 0.924 41.742 40.800 0.030 0.000 1.308 208 D HN -0.094 nan 8.370 nan 0.000 0.429 209 K N -0.980 119.421 120.400 0.000 0.000 2.049 209 K HA -0.268 4.053 4.320 0.001 0.000 0.219 209 K C 1.212 177.804 176.600 -0.013 0.000 1.056 209 K CA 2.881 59.162 56.287 -0.009 0.000 0.946 209 K CB -0.667 31.831 32.500 -0.003 0.000 0.723 209 K HN 0.650 nan 8.250 nan 0.000 0.453 210 T N -2.561 111.990 114.554 -0.005 0.000 3.054 210 T HA 0.166 4.517 4.350 0.001 0.000 0.255 210 T C 0.121 174.819 174.700 -0.002 0.000 1.035 210 T CA -0.452 61.645 62.100 -0.006 0.000 0.941 210 T CB 0.516 69.382 68.868 -0.003 0.000 1.026 210 T HN 0.043 nan 8.240 nan 0.000 0.533 211 T N 2.978 117.535 114.554 0.004 0.000 2.824 211 T HA 0.627 4.978 4.350 0.001 0.000 0.282 211 T C -0.243 174.471 174.700 0.023 0.000 0.993 211 T CA -0.694 61.414 62.100 0.014 0.000 0.967 211 T CB 1.837 70.719 68.868 0.023 0.000 0.960 211 T HN 0.459 nan 8.240 nan 0.000 0.441 212 T N -0.724 113.845 114.554 0.026 0.000 2.932 212 T HA 0.835 5.185 4.350 0.001 0.000 0.289 212 T C 0.038 174.774 174.700 0.060 0.000 1.039 212 T CA -0.844 61.284 62.100 0.047 0.000 1.024 212 T CB 1.338 70.220 68.868 0.024 0.000 1.090 212 T HN 0.615 nan 8.240 nan 0.000 0.496 213 V N -0.754 119.217 119.914 0.096 0.000 3.019 213 V HA 0.717 4.837 4.120 0.001 0.000 0.317 213 V C -0.893 175.241 176.094 0.067 0.000 1.094 213 V CA -1.176 61.163 62.300 0.065 0.000 1.000 213 V CB 1.799 33.648 31.823 0.042 0.000 1.060 213 V HN 0.871 nan 8.190 nan 0.000 0.443 214 Q N 1.684 121.506 119.800 0.037 0.000 2.290 214 Q HA 0.701 5.041 4.340 0.001 0.000 0.259 214 Q C -0.474 175.539 176.000 0.022 0.000 0.941 214 Q CA -0.307 55.516 55.803 0.034 0.000 0.912 214 Q CB 1.792 30.545 28.738 0.025 0.000 1.244 214 Q HN 1.146 nan 8.270 nan 0.000 0.441 215 V N -0.297 119.635 119.914 0.030 0.000 3.007 215 V HA 0.716 4.837 4.120 0.001 0.000 0.311 215 V C -2.780 173.336 176.094 0.037 0.000 1.120 215 V CA -2.958 59.352 62.300 0.016 0.000 0.980 215 V CB 2.068 33.869 31.823 -0.036 0.000 1.033 215 V HN 0.457 nan 8.190 nan 0.000 0.429 216 P HA 0.400 nan 4.420 nan 0.000 0.271 216 P C -0.826 176.501 177.300 0.045 0.000 1.220 216 P CA 0.046 63.175 63.100 0.047 0.000 0.768 216 P CB 0.461 32.192 31.700 0.051 0.000 0.848 217 M N 4.846 124.479 119.600 0.055 0.000 2.072 217 M HA 0.354 4.834 4.480 0.001 0.000 0.331 217 M C -0.698 175.631 176.300 0.048 0.000 1.004 217 M CA -0.413 54.926 55.300 0.066 0.000 0.952 217 M CB 0.446 33.118 32.600 0.119 0.000 1.511 217 M HN 0.241 nan 8.290 nan 0.000 0.422 218 M N 3.178 122.715 119.600 -0.105 0.000 2.241 218 M HA 0.275 4.755 4.480 0.001 0.000 0.335 218 M C -0.302 175.956 176.300 -0.070 0.000 1.122 218 M CA 0.059 55.219 55.300 -0.233 0.000 1.164 218 M CB 0.728 32.812 32.600 -0.859 0.000 1.459 218 M HN 0.598 nan 8.290 nan 0.000 0.461 219 H N 1.345 120.403 119.070 -0.020 0.000 2.966 219 H HA 0.387 4.944 4.556 0.001 0.000 0.347 219 H C -1.912 173.441 175.328 0.040 0.000 1.048 219 H CA -0.581 55.365 56.048 -0.168 0.000 1.295 219 H CB 1.713 31.285 29.762 -0.316 0.000 1.744 219 H HN 0.741 nan 8.280 nan 0.000 0.513 220 Q N 4.899 124.661 119.800 -0.064 0.000 2.377 220 Q HA 0.365 4.706 4.340 0.001 0.000 0.279 220 Q C -1.551 174.346 176.000 -0.172 0.000 1.049 220 Q CA -1.032 54.643 55.803 -0.214 0.000 0.825 220 Q CB 2.667 31.236 28.738 -0.281 0.000 1.401 220 Q HN 0.665 nan 8.270 nan 0.000 0.404 221 M N 2.866 122.371 119.600 -0.158 0.000 2.044 221 M HA 0.498 4.979 4.480 0.001 0.000 0.333 221 M C -0.831 175.534 176.300 0.108 0.000 1.004 221 M CA -0.395 54.902 55.300 -0.005 0.000 0.954 221 M CB 1.415 33.977 32.600 -0.063 0.000 1.468 221 M HN 0.424 nan 8.290 nan 0.000 0.414 222 E N 1.547 121.843 120.200 0.161 0.000 2.454 222 E HA 0.376 4.727 4.350 0.001 0.000 0.279 222 E C -1.447 174.956 176.600 -0.327 0.000 1.029 222 E CA -0.632 55.727 56.400 -0.068 0.000 0.831 222 E CB 1.950 31.368 29.700 -0.470 0.000 1.405 222 E HN 0.574 nan 8.360 nan 0.000 0.463 223 Q N 0.818 120.092 119.800 -0.877 0.000 2.267 223 Q HA 0.395 4.735 4.340 0.001 0.000 0.255 223 Q C -1.011 174.501 176.000 -0.813 0.000 0.923 223 Q CA -0.012 55.254 55.803 -0.895 0.000 0.925 223 Q CB 0.751 28.827 28.738 -1.103 0.000 1.195 223 Q HN 0.297 nan 8.270 nan 0.000 0.417 224 Y N 0.330 120.474 120.300 -0.260 0.000 2.545 224 Y HA 0.275 4.825 4.550 0.001 0.000 0.348 224 Y C -0.867 175.008 175.900 -0.041 0.000 1.002 224 Y CA -1.062 56.958 58.100 -0.133 0.000 1.039 224 Y CB 1.183 39.592 38.460 -0.086 0.000 1.271 224 Y HN 0.479 nan 8.280 nan 0.000 0.467 225 Y N 4.202 124.613 120.300 0.184 0.000 2.544 225 Y HA 0.212 4.763 4.550 0.002 0.000 0.330 225 Y C 0.702 176.720 175.900 0.196 0.000 1.136 225 Y CA 0.537 58.714 58.100 0.127 0.000 1.417 225 Y CB -0.032 38.471 38.460 0.071 0.000 1.229 225 Y HN 0.520 nan 8.280 nan 0.000 0.532 226 H N 2.495 121.644 119.070 0.132 0.000 2.990 226 H HA 0.773 5.330 4.556 0.001 0.000 0.336 226 H C -1.855 173.475 175.328 0.003 0.000 1.306 226 H CA -1.462 54.612 56.048 0.042 0.000 1.118 226 H CB 1.223 30.994 29.762 0.015 0.000 1.856 226 H HN 0.585 nan 8.280 nan 0.000 0.538 227 L N -1.484 119.685 121.223 -0.091 0.000 2.838 227 L HA 0.686 5.027 4.340 0.001 0.000 0.266 227 L C -1.762 175.055 176.870 -0.088 0.000 1.040 227 L CA -1.101 53.644 54.840 -0.159 0.000 0.906 227 L CB 1.754 43.717 42.059 -0.160 0.000 1.501 227 L HN 0.345 nan 8.230 nan 0.000 0.407 228 V N 1.443 121.319 119.914 -0.064 0.000 2.334 228 V HA 0.348 4.469 4.120 0.001 0.000 0.281 228 V C -0.590 175.478 176.094 -0.043 0.000 1.016 228 V CA -0.201 62.071 62.300 -0.047 0.000 0.832 228 V CB 0.944 32.765 31.823 -0.003 0.000 0.999 228 V HN 0.830 nan 8.190 nan 0.000 0.439 229 D N 4.815 125.180 120.400 -0.058 0.000 2.346 229 D HA 0.162 4.803 4.640 0.001 0.000 0.260 229 D C 0.826 177.156 176.300 0.051 0.000 1.252 229 D CA 0.078 54.102 54.000 0.039 0.000 0.895 229 D CB 1.325 42.213 40.800 0.147 0.000 1.097 229 D HN 0.495 nan 8.370 nan 0.000 0.489 230 M N 2.514 122.145 119.600 0.052 0.000 2.506 230 M HA -0.025 4.455 4.480 0.001 0.000 0.260 230 M C 1.807 178.134 176.300 0.045 0.000 1.104 230 M CA 0.490 55.813 55.300 0.038 0.000 1.112 230 M CB 0.261 32.879 32.600 0.029 0.000 1.401 230 M HN 0.464 nan 8.290 nan 0.000 0.473 231 E N 1.106 121.343 120.200 0.062 0.000 2.076 231 E HA -0.092 4.259 4.350 0.001 0.000 0.190 231 E C 1.639 178.274 176.600 0.058 0.000 0.979 231 E CA 0.899 57.332 56.400 0.054 0.000 0.807 231 E CB 0.226 29.958 29.700 0.055 0.000 0.761 231 E HN 0.471 nan 8.360 nan 0.000 0.454 232 L N 0.494 121.769 121.223 0.086 0.000 2.554 232 L HA 0.136 4.477 4.340 0.001 0.000 0.225 232 L C -0.070 176.843 176.870 0.072 0.000 1.104 232 L CA -0.165 54.730 54.840 0.092 0.000 0.866 232 L CB 0.048 42.203 42.059 0.160 0.000 1.047 232 L HN 0.106 nan 8.230 nan 0.000 0.468 233 N N 1.183 119.915 118.700 0.055 0.000 2.681 233 N HA -0.159 4.582 4.740 0.001 0.000 0.259 233 N C -0.582 174.944 175.510 0.027 0.000 1.066 233 N CA 1.094 54.163 53.050 0.032 0.000 0.717 233 N CB -1.593 36.910 38.487 0.027 0.000 0.885 233 N HN 0.513 nan 8.380 nan 0.000 0.547 234 C N -2.776 116.533 119.300 0.015 0.000 3.173 234 C HA 0.707 5.167 4.460 0.001 0.000 0.310 234 C C 0.440 175.384 174.990 -0.077 0.000 1.306 234 C CA -0.755 58.253 59.018 -0.016 0.000 1.426 234 C CB 1.781 29.525 27.740 0.007 0.000 1.800 234 C HN 0.338 nan 8.230 nan 0.000 0.470 235 T N 2.072 116.577 114.554 -0.081 0.000 2.799 235 T HA 0.587 4.938 4.350 0.001 0.000 0.286 235 T C -0.214 174.381 174.700 -0.176 0.000 0.973 235 T CA -0.135 61.907 62.100 -0.097 0.000 1.035 235 T CB 1.073 69.916 68.868 -0.041 0.000 0.932 235 T HN 0.716 nan 8.240 nan 0.000 0.469 236 V N 5.058 124.814 119.914 -0.263 0.000 2.417 236 V HA 0.576 4.696 4.120 0.001 0.000 0.291 236 V C -0.451 175.588 176.094 -0.092 0.000 1.024 236 V CA -0.855 61.247 62.300 -0.330 0.000 0.861 236 V CB 1.441 32.788 31.823 -0.793 0.000 0.985 236 V HN 0.674 nan 8.190 nan 0.000 0.436 237 L N 4.405 125.636 121.223 0.013 0.000 2.362 237 L HA 0.607 4.947 4.340 0.001 0.000 0.275 237 L C -0.446 176.524 176.870 0.167 0.000 0.998 237 L CA 0.004 54.888 54.840 0.072 0.000 0.820 237 L CB 1.878 43.915 42.059 -0.037 0.000 1.270 237 L HN 0.795 nan 8.230 nan 0.000 0.415 238 Q N 5.433 125.341 119.800 0.181 0.000 2.307 238 Q HA 0.571 4.911 4.340 0.001 0.000 0.262 238 Q C -1.633 174.505 176.000 0.229 0.000 0.961 238 Q CA -0.567 55.369 55.803 0.222 0.000 0.882 238 Q CB 1.418 30.283 28.738 0.213 0.000 1.264 238 Q HN 0.748 nan 8.270 nan 0.000 0.446 239 M N 3.728 123.463 119.600 0.226 0.000 2.125 239 M HA 0.315 4.795 4.480 0.001 0.000 0.321 239 M C -1.176 175.229 176.300 0.175 0.000 0.983 239 M CA -0.861 54.544 55.300 0.175 0.000 0.934 239 M CB 1.511 34.069 32.600 -0.071 0.000 1.542 239 M HN 0.556 nan 8.290 nan 0.000 0.424 240 D N 2.212 122.728 120.400 0.193 0.000 2.372 240 D HA 0.207 4.848 4.640 0.001 0.000 0.243 240 D C -0.730 175.646 176.300 0.127 0.000 1.121 240 D CA 0.569 54.662 54.000 0.155 0.000 0.898 240 D CB 0.702 41.610 40.800 0.181 0.000 1.202 240 D HN 0.317 nan 8.370 nan 0.000 0.428 241 Y N -0.206 120.296 120.300 0.337 0.000 2.374 241 Y HA 0.070 4.620 4.550 0.000 0.000 0.322 241 Y C 2.028 178.031 175.900 0.171 0.000 1.275 241 Y CA -0.562 57.684 58.100 0.243 0.000 1.307 241 Y CB 0.927 39.495 38.460 0.179 0.000 1.282 241 Y HN 0.308 nan 8.280 nan 0.000 0.509 242 S N -0.197 115.675 115.700 0.286 0.000 2.500 242 S HA 0.003 4.474 4.470 0.001 0.000 0.239 242 S C 0.068 174.755 174.600 0.145 0.000 0.989 242 S CA 0.742 59.047 58.200 0.175 0.000 0.951 242 S CB -0.223 63.053 63.200 0.126 0.000 0.759 242 S HN 0.612 nan 8.310 nan 0.000 0.523 243 K N 0.459 120.959 120.400 0.167 0.000 2.575 243 K HA 0.265 4.585 4.320 0.001 0.000 0.255 243 K C -0.969 175.727 176.600 0.160 0.000 0.953 243 K CA -0.499 55.870 56.287 0.136 0.000 0.840 243 K CB 1.218 33.776 32.500 0.096 0.000 1.303 243 K HN 0.004 nan 8.250 nan 0.000 0.438 244 N N -0.484 118.308 118.700 0.152 0.000 2.878 244 N HA -0.199 4.542 4.740 0.001 0.000 0.247 244 N C -0.948 174.670 175.510 0.180 0.000 1.021 244 N CA 1.467 54.603 53.050 0.144 0.000 0.873 244 N CB -0.710 37.855 38.487 0.130 0.000 1.128 244 N HN 0.699 nan 8.380 nan 0.000 0.571 245 A N -0.379 122.595 122.820 0.256 0.000 2.612 245 A HA 0.808 5.129 4.320 0.001 0.000 0.293 245 A C -0.950 176.925 177.584 0.484 0.000 1.075 245 A CA -0.736 51.511 52.037 0.350 0.000 0.680 245 A CB 1.394 20.645 19.000 0.418 0.000 1.279 245 A HN 0.406 nan 8.150 nan 0.000 0.411 246 L N -1.832 119.658 121.223 0.445 0.000 2.479 246 L HA 1.045 5.386 4.340 0.001 0.000 0.255 246 L C -0.332 176.743 176.870 0.340 0.000 1.026 246 L CA -0.691 54.344 54.840 0.326 0.000 0.842 246 L CB 1.741 43.909 42.059 0.181 0.000 1.444 246 L HN 1.436 nan 8.230 nan 0.000 0.409 247 A N 1.999 124.954 122.820 0.226 0.000 2.330 247 A HA 0.857 5.178 4.320 0.001 0.000 0.327 247 A C -0.909 176.770 177.584 0.159 0.000 1.155 247 A CA -0.498 51.667 52.037 0.212 0.000 0.803 247 A CB 0.961 20.163 19.000 0.335 0.000 1.208 247 A HN 0.756 nan 8.150 nan 0.000 0.477 248 L N 2.291 123.548 121.223 0.057 0.000 2.313 248 L HA 0.499 4.840 4.340 0.001 0.000 0.283 248 L C -1.341 175.509 176.870 -0.034 0.000 1.013 248 L CA -0.321 54.582 54.840 0.105 0.000 0.816 248 L CB 1.347 43.498 42.059 0.152 0.000 1.236 248 L HN 0.678 nan 8.230 nan 0.000 0.419 249 F N 2.782 122.774 119.950 0.069 0.000 2.420 249 F HA 0.440 4.967 4.527 0.001 0.000 0.342 249 F C 0.142 175.942 175.800 -0.000 0.000 1.113 249 F CA -0.693 57.344 58.000 0.062 0.000 1.059 249 F CB 1.783 40.805 39.000 0.036 0.000 1.128 249 F HN -0.019 nan 8.300 nan 0.000 0.475 250 V N 5.318 125.326 119.914 0.158 0.000 2.350 250 V HA 0.352 4.473 4.120 0.001 0.000 0.285 250 V C -0.873 175.271 176.094 0.084 0.000 1.014 250 V CA -0.616 61.716 62.300 0.054 0.000 0.831 250 V CB 1.595 33.474 31.823 0.093 0.000 1.000 250 V HN 0.524 nan 8.190 nan 0.000 0.433 251 L N 9.071 130.315 121.223 0.035 0.000 2.337 251 L HA 0.651 4.991 4.340 0.001 0.000 0.269 251 L C -2.480 174.396 176.870 0.009 0.000 1.018 251 L CA -1.616 53.244 54.840 0.034 0.000 0.876 251 L CB 1.531 43.599 42.059 0.015 0.000 1.236 251 L HN 0.372 nan 8.230 nan 0.000 0.436 252 P HA 0.101 nan 4.420 nan 0.000 0.269 252 P C -0.805 176.497 177.300 0.003 0.000 1.215 252 P CA -0.188 62.927 63.100 0.026 0.000 0.780 252 P CB 0.509 32.238 31.700 0.048 0.000 0.898 253 K N 1.321 121.723 120.400 0.003 0.000 2.336 253 K HA 0.022 4.342 4.320 0.001 0.000 0.262 253 K C 0.444 177.039 176.600 -0.008 0.000 0.992 253 K CA -0.062 56.220 56.287 -0.008 0.000 0.927 253 K CB 0.126 32.624 32.500 -0.004 0.000 0.956 253 K HN 0.527 nan 8.250 nan 0.000 0.495 254 E N 0.558 120.745 120.200 -0.020 0.000 2.608 254 E HA -0.054 4.296 4.350 0.001 0.000 0.259 254 E C 0.621 177.219 176.600 -0.004 0.000 0.951 254 E CA 0.324 56.711 56.400 -0.021 0.000 0.945 254 E CB -0.076 29.606 29.700 -0.030 0.000 0.916 254 E HN 0.741 nan 8.360 nan 0.000 0.477 255 G N 3.028 111.830 108.800 0.003 0.000 2.168 255 G HA2 -0.321 3.640 3.960 0.001 0.000 0.263 255 G HA3 -0.321 3.640 3.960 0.001 0.000 0.263 255 G C 0.678 175.592 174.900 0.023 0.000 0.977 255 G CA 0.450 45.559 45.100 0.014 0.000 0.659 255 G HN 0.551 nan 8.290 nan 0.000 0.533 256 Q N -1.157 118.659 119.800 0.027 0.000 2.247 256 Q HA 0.330 4.671 4.340 0.001 0.000 0.204 256 Q C 2.188 178.220 176.000 0.054 0.000 0.872 256 Q CA 0.543 56.367 55.803 0.036 0.000 0.951 256 Q CB 0.276 29.033 28.738 0.032 0.000 1.099 256 Q HN 0.634 nan 8.270 nan 0.000 0.501 257 M N 1.172 120.809 119.600 0.062 0.000 2.086 257 M HA -0.145 4.336 4.480 0.001 0.000 0.261 257 M C 1.534 177.897 176.300 0.104 0.000 1.067 257 M CA 1.863 57.218 55.300 0.091 0.000 1.116 257 M CB -0.046 32.616 32.600 0.103 0.000 1.348 257 M HN 0.088 nan 8.290 nan 0.000 0.407 258 E N -0.390 119.863 120.200 0.088 0.000 2.070 258 E HA -0.223 4.128 4.350 0.001 0.000 0.197 258 E C 1.941 178.586 176.600 0.075 0.000 1.004 258 E CA 1.940 58.392 56.400 0.086 0.000 0.805 258 E CB -0.323 29.415 29.700 0.064 0.000 0.744 258 E HN 0.767 nan 8.360 nan 0.000 0.451 259 S N 0.075 115.811 115.700 0.059 0.000 2.428 259 S HA -0.066 4.405 4.470 0.001 0.000 0.230 259 S C 2.138 176.767 174.600 0.048 0.000 1.014 259 S CA 0.691 58.919 58.200 0.046 0.000 0.957 259 S CB -0.154 63.068 63.200 0.037 0.000 0.784 259 S HN 0.038 nan 8.310 nan 0.000 0.499 260 V N 2.274 122.228 119.914 0.067 0.000 2.358 260 V HA -0.128 3.993 4.120 0.001 0.000 0.246 260 V C 2.734 178.857 176.094 0.049 0.000 1.047 260 V CA 2.088 64.434 62.300 0.077 0.000 1.035 260 V CB -0.813 31.077 31.823 0.111 0.000 0.658 260 V HN 0.546 nan 8.190 nan 0.000 0.452 261 E N 0.409 120.664 120.200 0.092 0.000 2.085 261 E HA -0.219 4.132 4.350 0.001 0.000 0.194 261 E C 2.295 178.938 176.600 0.072 0.000 0.994 261 E CA 1.360 57.840 56.400 0.133 0.000 0.801 261 E CB -0.348 29.523 29.700 0.284 0.000 0.743 261 E HN 0.599 nan 8.360 nan 0.000 0.453 262 A N 1.154 124.005 122.820 0.051 0.000 1.972 262 A HA -0.056 4.265 4.320 0.001 0.000 0.219 262 A C 2.266 179.827 177.584 -0.039 0.000 1.169 262 A CA 1.571 53.619 52.037 0.019 0.000 0.635 262 A CB -0.332 18.681 19.000 0.021 0.000 0.810 262 A HN 0.281 nan 8.150 nan 0.000 0.446 263 A N -1.476 121.303 122.820 -0.069 0.000 2.178 263 A HA 0.353 4.673 4.320 0.001 0.000 0.211 263 A C 0.980 178.393 177.584 -0.285 0.000 1.157 263 A CA 0.004 51.961 52.037 -0.133 0.000 0.780 263 A CB -0.250 18.696 19.000 -0.090 0.000 0.828 263 A HN 0.377 nan 8.150 nan 0.000 0.476 264 M N 1.459 120.833 119.600 -0.377 0.000 2.252 264 M HA 0.245 4.726 4.480 0.001 0.000 0.348 264 M C 0.369 176.068 176.300 -1.002 0.000 1.334 264 M CA 0.537 55.340 55.300 -0.828 0.000 1.071 264 M CB -0.336 31.687 32.600 -0.961 0.000 1.763 264 M HN 0.549 nan 8.290 nan 0.000 0.452 265 S N 0.893 115.928 115.700 -1.108 0.000 2.643 265 S HA 0.381 4.852 4.470 0.001 0.000 0.266 265 S C 0.556 175.016 174.600 -0.233 0.000 1.130 265 S CA -0.219 57.699 58.200 -0.469 0.000 0.817 265 S CB 0.643 63.692 63.200 -0.251 0.000 1.107 265 S HN 0.641 nan 8.310 nan 0.000 0.471 266 S N 0.987 116.705 115.700 0.030 0.000 2.383 266 S HA -0.138 4.333 4.470 0.001 0.000 0.227 266 S C 1.708 176.253 174.600 -0.090 0.000 1.026 266 S CA 1.239 59.456 58.200 0.028 0.000 0.981 266 S CB -0.777 62.449 63.200 0.044 0.000 0.818 266 S HN 0.849 nan 8.310 nan 0.000 0.472 267 K N 1.249 121.577 120.400 -0.121 0.000 2.063 267 K HA -0.126 4.195 4.320 0.001 0.000 0.208 267 K C 2.078 178.532 176.600 -0.242 0.000 1.048 267 K CA 1.877 58.077 56.287 -0.144 0.000 0.928 267 K CB -0.708 31.720 32.500 -0.120 0.000 0.713 267 K HN 0.423 nan 8.250 nan 0.000 0.442 268 T N 1.864 116.191 114.554 -0.378 0.000 2.708 268 T HA -0.115 4.235 4.350 0.001 0.000 0.266 268 T C 1.765 175.972 174.700 -0.821 0.000 1.037 268 T CA 1.456 63.158 62.100 -0.665 0.000 1.146 268 T CB -0.160 68.191 68.868 -0.862 0.000 0.865 268 T HN 0.169 nan 8.240 nan 0.000 0.435 269 L N 0.403 121.298 121.223 -0.548 0.000 2.079 269 L HA -0.141 4.200 4.340 0.001 0.000 0.210 269 L C 2.656 179.447 176.870 -0.132 0.000 1.081 269 L CA 1.475 56.147 54.840 -0.280 0.000 0.752 269 L CB -0.489 41.535 42.059 -0.059 0.000 0.896 269 L HN 0.260 nan 8.230 nan 0.000 0.433 270 K N 0.185 120.505 120.400 -0.133 0.000 2.057 270 K HA -0.233 4.087 4.320 0.001 0.000 0.207 270 K C 2.147 178.716 176.600 -0.051 0.000 1.049 270 K CA 1.421 57.664 56.287 -0.075 0.000 0.931 270 K CB -0.134 32.324 32.500 -0.070 0.000 0.714 270 K HN 0.179 nan 8.250 nan 0.000 0.440 271 K N 0.312 120.653 120.400 -0.099 0.000 2.009 271 K HA -0.200 4.120 4.320 0.001 0.000 0.210 271 K C 1.840 178.520 176.600 0.133 0.000 1.049 271 K CA 1.739 58.010 56.287 -0.026 0.000 0.929 271 K CB -0.114 32.331 32.500 -0.091 0.000 0.714 271 K HN 0.164 nan 8.250 nan 0.000 0.440 272 W N 1.757 123.044 121.300 -0.021 0.000 2.338 272 W HA -0.124 4.537 4.660 0.002 0.000 0.304 272 W C 2.012 178.519 176.519 -0.020 0.000 1.212 272 W CA 0.825 58.162 57.345 -0.013 0.000 1.264 272 W CB -1.577 27.881 29.460 -0.004 0.000 1.142 272 W HN 0.400 nan 8.180 nan 0.000 0.512 273 N N 0.712 119.522 118.700 0.182 0.000 2.094 273 N HA -0.214 4.526 4.740 0.001 0.000 0.191 273 N C 1.824 177.355 175.510 0.035 0.000 1.023 273 N CA 1.686 54.773 53.050 0.063 0.000 0.857 273 N CB -0.159 38.333 38.487 0.008 0.000 1.013 273 N HN 0.212 nan 8.380 nan 0.000 0.426 274 R N 0.023 120.553 120.500 0.050 0.000 2.090 274 R HA 0.049 4.390 4.340 0.001 0.000 0.228 274 R C 2.185 178.518 176.300 0.055 0.000 1.110 274 R CA 0.745 56.867 56.100 0.038 0.000 0.973 274 R CB 0.002 30.320 30.300 0.031 0.000 0.869 274 R HN 0.289 nan 8.270 nan 0.000 0.440 275 L N 0.500 121.776 121.223 0.088 0.000 2.354 275 L HA 0.114 4.454 4.340 0.001 0.000 0.212 275 L C 0.610 177.510 176.870 0.050 0.000 1.091 275 L CA -0.158 54.725 54.840 0.072 0.000 0.828 275 L CB 0.018 42.137 42.059 0.100 0.000 0.973 275 L HN 0.084 nan 8.230 nan 0.000 0.461 276 L N 1.605 122.871 121.223 0.071 0.000 2.601 276 L HA -0.100 4.241 4.340 0.001 0.000 0.277 276 L C 0.251 177.215 176.870 0.157 0.000 1.219 276 L CA 0.707 55.597 54.840 0.083 0.000 0.915 276 L CB 0.107 42.226 42.059 0.101 0.000 1.160 276 L HN 0.281 nan 8.230 nan 0.000 0.494 277 Q N 4.081 123.913 119.800 0.053 0.000 2.365 277 Q HA 0.305 4.645 4.340 0.001 0.000 0.269 277 Q C -0.867 175.048 176.000 -0.141 0.000 1.061 277 Q CA -0.953 54.854 55.803 0.006 0.000 0.816 277 Q CB 2.048 30.730 28.738 -0.093 0.000 1.325 277 Q HN 0.411 nan 8.270 nan 0.000 0.446 278 K N 1.446 121.623 120.400 -0.372 0.000 2.322 278 K HA 0.576 4.896 4.320 0.001 0.000 0.283 278 K C -0.658 175.768 176.600 -0.290 0.000 1.042 278 K CA 0.200 56.131 56.287 -0.592 0.000 0.958 278 K CB 0.678 32.573 32.500 -1.008 0.000 0.984 278 K HN 0.756 nan 8.250 nan 0.000 0.473 279 G N 3.052 111.756 108.800 -0.160 0.000 2.559 279 G HA2 0.228 4.189 3.960 0.001 0.000 0.291 279 G HA3 0.228 4.189 3.960 0.001 0.000 0.291 279 G C -1.904 172.923 174.900 -0.122 0.000 1.424 279 G CA -1.102 43.931 45.100 -0.111 0.000 0.786 279 G HN 0.592 nan 8.290 nan 0.000 0.485 280 W N -0.154 121.147 121.300 0.001 0.000 2.181 280 W HA 0.488 5.149 4.660 0.002 0.000 0.335 280 W C 0.154 176.643 176.519 -0.050 0.000 1.310 280 W CA 0.017 57.339 57.345 -0.039 0.000 1.226 280 W CB 1.260 30.695 29.460 -0.041 0.000 1.155 280 W HN 0.224 nan 8.180 nan 0.000 0.565 281 V N 2.607 122.659 119.914 0.231 0.000 2.808 281 V HA 0.096 4.217 4.120 0.001 0.000 0.308 281 V C -1.034 175.140 176.094 0.134 0.000 1.099 281 V CA -0.961 61.387 62.300 0.080 0.000 0.920 281 V CB 2.100 33.898 31.823 -0.042 0.000 1.014 281 V HN 0.329 nan 8.190 nan 0.000 0.425 282 D N 3.463 123.920 120.400 0.095 0.000 2.396 282 D HA 0.487 5.128 4.640 0.001 0.000 0.225 282 D C -0.917 175.435 176.300 0.086 0.000 1.121 282 D CA -0.042 54.024 54.000 0.110 0.000 0.853 282 D CB 1.222 42.125 40.800 0.171 0.000 1.043 282 D HN 0.359 nan 8.370 nan 0.000 0.500 283 L N 4.927 126.137 121.223 -0.021 0.000 2.341 283 L HA 0.601 4.942 4.340 0.001 0.000 0.278 283 L C -1.633 175.150 176.870 -0.146 0.000 1.005 283 L CA -0.551 54.256 54.840 -0.055 0.000 0.818 283 L CB 1.031 42.977 42.059 -0.188 0.000 1.259 283 L HN 0.194 nan 8.230 nan 0.000 0.418 284 F N 4.828 124.762 119.950 -0.026 0.000 2.477 284 F HA 0.671 5.198 4.527 0.001 0.000 0.335 284 F C -0.337 175.377 175.800 -0.144 0.000 1.130 284 F CA -0.813 57.156 58.000 -0.052 0.000 0.948 284 F CB 2.024 40.956 39.000 -0.112 0.000 1.154 284 F HN 0.109 nan 8.300 nan 0.000 0.439 285 V N 4.776 124.634 119.914 -0.092 0.000 2.588 285 V HA 0.469 4.590 4.120 0.001 0.000 0.304 285 V C -2.256 173.754 176.094 -0.140 0.000 1.042 285 V CA -2.163 60.008 62.300 -0.215 0.000 0.877 285 V CB 2.267 33.814 31.823 -0.460 0.000 0.996 285 V HN 0.449 nan 8.190 nan 0.000 0.425 286 P HA 0.182 nan 4.420 nan 0.000 0.271 286 P C -1.029 176.384 177.300 0.187 0.000 1.218 286 P CA -0.403 62.738 63.100 0.069 0.000 0.780 286 P CB 0.960 32.654 31.700 -0.010 0.000 0.901 287 K N 3.839 124.317 120.400 0.130 0.000 2.211 287 K HA 0.524 4.845 4.320 0.001 0.000 0.275 287 K C -0.847 175.883 176.600 0.217 0.000 1.024 287 K CA -0.507 55.844 56.287 0.105 0.000 0.887 287 K CB 0.192 32.710 32.500 0.030 0.000 1.084 287 K HN 0.565 nan 8.250 nan 0.000 0.463 288 F N -0.858 119.015 119.950 -0.127 0.000 2.842 288 F HA 0.456 4.984 4.527 0.001 0.000 0.319 288 F C -1.815 173.937 175.800 -0.081 0.000 1.159 288 F CA -0.990 56.958 58.000 -0.085 0.000 0.902 288 F CB 1.083 40.016 39.000 -0.113 0.000 1.311 288 F HN 0.242 nan 8.300 nan 0.000 0.453 289 S N 1.546 117.240 115.700 -0.009 0.000 2.541 289 S HA 0.878 5.348 4.470 0.001 0.000 0.280 289 S C -0.915 173.724 174.600 0.064 0.000 1.112 289 S CA -0.583 57.575 58.200 -0.070 0.000 0.925 289 S CB 1.768 65.018 63.200 0.084 0.000 1.067 289 S HN 0.913 nan 8.310 nan 0.000 0.479 290 I N -0.562 119.987 120.570 -0.036 0.000 3.279 290 I HA 0.957 5.127 4.170 0.001 0.000 0.315 290 I C -0.815 175.270 176.117 -0.052 0.000 1.187 290 I CA -0.910 60.398 61.300 0.015 0.000 0.953 290 I CB 2.279 40.338 38.000 0.098 0.000 1.279 290 I HN 0.663 nan 8.210 nan 0.000 0.465 291 S N 1.629 117.340 115.700 0.017 0.000 2.550 291 S HA 0.943 5.413 4.470 0.001 0.000 0.270 291 S C -1.107 173.536 174.600 0.072 0.000 1.145 291 S CA -0.236 57.996 58.200 0.054 0.000 0.852 291 S CB 1.800 65.015 63.200 0.025 0.000 1.119 291 S HN 1.622 nan 8.310 nan 0.000 0.465 292 A N 1.462 124.342 122.820 0.101 0.000 2.515 292 A HA 0.927 5.248 4.320 0.001 0.000 0.298 292 A C -0.259 177.217 177.584 -0.181 0.000 1.059 292 A CA -0.501 51.504 52.037 -0.054 0.000 0.698 292 A CB 1.552 20.583 19.000 0.051 0.000 1.289 292 A HN 1.757 nan 8.150 nan 0.000 0.404 293 T N -1.177 113.119 114.554 -0.429 0.000 2.887 293 T HA 0.766 5.117 4.350 0.001 0.000 0.288 293 T C -1.212 173.062 174.700 -0.710 0.000 1.021 293 T CA -0.471 61.417 62.100 -0.354 0.000 1.000 293 T CB 1.057 69.820 68.868 -0.176 0.000 1.034 293 T HN 0.495 nan 8.240 nan 0.000 0.467 294 Y N 0.363 120.653 120.300 -0.016 0.000 2.354 294 Y HA 0.406 4.957 4.550 0.002 0.000 0.330 294 Y C -0.315 175.629 175.900 0.074 0.000 1.011 294 Y CA -1.179 56.899 58.100 -0.036 0.000 1.099 294 Y CB 1.730 40.111 38.460 -0.131 0.000 1.179 294 Y HN 0.702 nan 8.280 nan 0.000 0.442 295 D N 3.860 124.367 120.400 0.178 0.000 2.336 295 D HA 0.167 4.808 4.640 0.001 0.000 0.249 295 D C 0.157 176.579 176.300 0.203 0.000 1.213 295 D CA 0.379 54.484 54.000 0.174 0.000 0.870 295 D CB 1.056 41.923 40.800 0.111 0.000 1.076 295 D HN 0.714 nan 8.370 nan 0.000 0.483 296 L N 3.280 124.630 121.223 0.212 0.000 2.616 296 L HA 0.219 4.560 4.340 0.001 0.000 0.229 296 L C 2.319 179.283 176.870 0.157 0.000 1.110 296 L CA 0.020 54.979 54.840 0.198 0.000 0.884 296 L CB 0.214 42.398 42.059 0.207 0.000 1.115 296 L HN 0.518 nan 8.230 nan 0.000 0.481 297 G N 1.043 109.924 108.800 0.135 0.000 2.764 297 G HA2 -0.417 3.543 3.960 0.001 0.000 0.219 297 G HA3 -0.417 3.543 3.960 0.001 0.000 0.219 297 G C 1.667 176.561 174.900 -0.009 0.000 1.259 297 G CA 1.278 46.433 45.100 0.092 0.000 0.793 297 G HN 0.447 nan 8.290 nan 0.000 0.633 298 A N -0.554 122.244 122.820 -0.037 0.000 1.898 298 A HA 0.024 4.344 4.320 0.001 0.000 0.216 298 A C 2.551 180.129 177.584 -0.010 0.000 1.181 298 A CA 2.567 54.563 52.037 -0.067 0.000 0.620 298 A CB -1.000 17.974 19.000 -0.043 0.000 0.819 298 A HN 0.379 nan 8.150 nan 0.000 0.442 299 T N 0.793 115.369 114.554 0.037 0.000 2.665 299 T HA -0.174 4.176 4.350 0.001 0.000 0.268 299 T C 1.788 176.515 174.700 0.045 0.000 1.035 299 T CA 1.682 63.802 62.100 0.033 0.000 1.151 299 T CB -0.449 68.447 68.868 0.047 0.000 0.862 299 T HN 0.384 nan 8.240 nan 0.000 0.438 300 L N 0.017 121.301 121.223 0.103 0.000 2.056 300 L HA -0.015 4.326 4.340 0.001 0.000 0.207 300 L C 2.475 179.453 176.870 0.179 0.000 1.078 300 L CA 0.564 55.498 54.840 0.158 0.000 0.749 300 L CB -0.569 41.623 42.059 0.222 0.000 0.901 300 L HN 0.192 nan 8.230 nan 0.000 0.433 301 L N 0.197 121.525 121.223 0.174 0.000 2.012 301 L HA -0.249 4.092 4.340 0.001 0.000 0.210 301 L C 2.541 179.443 176.870 0.054 0.000 1.073 301 L CA 1.875 56.784 54.840 0.114 0.000 0.748 301 L CB -0.557 41.448 42.059 -0.090 0.000 0.891 301 L HN 0.115 nan 8.230 nan 0.000 0.431 302 K N -1.214 119.200 120.400 0.024 0.000 2.026 302 K HA -0.149 4.172 4.320 0.001 0.000 0.208 302 K C 1.988 178.602 176.600 0.023 0.000 1.048 302 K CA 1.841 58.134 56.287 0.010 0.000 0.929 302 K CB -0.256 32.242 32.500 -0.004 0.000 0.713 302 K HN 0.371 nan 8.250 nan 0.000 0.439 303 M N -0.746 118.876 119.600 0.037 0.000 2.632 303 M HA -0.061 4.420 4.480 0.001 0.000 0.256 303 M C 0.969 177.308 176.300 0.065 0.000 1.080 303 M CA 1.212 56.541 55.300 0.048 0.000 1.084 303 M CB 0.386 33.028 32.600 0.070 0.000 1.439 303 M HN 0.528 nan 8.290 nan 0.000 0.509 304 G N 0.512 109.352 108.800 0.066 0.000 2.273 304 G HA2 -0.110 3.851 3.960 0.001 0.000 0.162 304 G HA3 -0.110 3.851 3.960 0.001 0.000 0.162 304 G C 0.084 175.027 174.900 0.073 0.000 1.006 304 G CA -0.743 44.393 45.100 0.061 0.000 0.704 304 G HN 0.363 nan 8.290 nan 0.000 0.487 305 I N 2.027 122.658 120.570 0.102 0.000 2.260 305 I HA 0.261 4.431 4.170 0.001 0.000 0.297 305 I C 1.257 177.477 176.117 0.172 0.000 1.143 305 I CA 0.102 61.465 61.300 0.105 0.000 1.271 305 I CB 0.860 38.915 38.000 0.092 0.000 1.461 305 I HN 0.219 nan 8.210 nan 0.000 0.530 306 Q N 2.152 122.012 119.800 0.099 0.000 2.606 306 Q HA 0.022 4.363 4.340 0.001 0.000 0.215 306 Q C 1.511 177.517 176.000 0.010 0.000 0.908 306 Q CA 0.455 56.290 55.803 0.053 0.000 0.908 306 Q CB 0.291 28.968 28.738 -0.101 0.000 1.120 306 Q HN 0.665 nan 8.270 nan 0.000 0.628 307 H N 0.748 119.837 119.070 0.031 0.000 2.423 307 H HA -0.000 4.557 4.556 0.001 0.000 0.297 307 H C 1.934 177.248 175.328 -0.023 0.000 1.075 307 H CA 1.213 57.256 56.048 -0.008 0.000 1.342 307 H CB 0.059 29.782 29.762 -0.066 0.000 1.395 307 H HN 0.335 nan 8.280 nan 0.000 0.530 308 A N 0.267 123.108 122.820 0.035 0.000 1.986 308 A HA -0.233 4.088 4.320 0.001 0.000 0.220 308 A C 1.438 179.027 177.584 0.007 0.000 1.171 308 A CA 1.584 53.633 52.037 0.019 0.000 0.640 308 A CB -0.691 18.276 19.000 -0.055 0.000 0.811 308 A HN 0.475 nan 8.150 nan 0.000 0.451 309 Y N 0.734 121.090 120.300 0.093 0.000 2.490 309 Y HA 0.078 4.629 4.550 0.001 0.000 0.285 309 Y C 1.872 177.796 175.900 0.040 0.000 1.117 309 Y CA 0.306 58.438 58.100 0.052 0.000 1.262 309 Y CB -0.213 38.255 38.460 0.015 0.000 1.043 309 Y HN 0.362 nan 8.280 nan 0.000 0.553 310 S N 0.714 116.519 115.700 0.174 0.000 2.614 310 S HA 0.003 4.474 4.470 0.001 0.000 0.265 310 S C 1.182 175.843 174.600 0.101 0.000 1.303 310 S CA -0.339 57.927 58.200 0.110 0.000 1.000 310 S CB 0.993 64.236 63.200 0.071 0.000 0.935 310 S HN 0.531 nan 8.310 nan 0.000 0.551 311 E N 0.625 120.869 120.200 0.074 0.000 2.472 311 E HA -0.127 4.224 4.350 0.001 0.000 0.200 311 E C 0.011 176.648 176.600 0.061 0.000 1.046 311 E CA 0.586 57.023 56.400 0.061 0.000 0.871 311 E CB -0.445 29.281 29.700 0.043 0.000 0.806 311 E HN 0.545 nan 8.360 nan 0.000 0.533 312 N N 1.144 119.889 118.700 0.075 0.000 2.321 312 N HA 0.199 4.940 4.740 0.001 0.000 0.242 312 N C -0.500 175.044 175.510 0.057 0.000 1.141 312 N CA 0.207 53.295 53.050 0.064 0.000 0.864 312 N CB 0.949 39.478 38.487 0.071 0.000 1.100 312 N HN 0.220 nan 8.380 nan 0.000 0.510 313 A N 0.517 123.383 122.820 0.076 0.000 2.540 313 A HA 0.019 4.340 4.320 0.001 0.000 0.239 313 A C 0.201 177.753 177.584 -0.054 0.000 1.061 313 A CA 0.333 52.392 52.037 0.036 0.000 0.758 313 A CB 0.201 19.323 19.000 0.205 0.000 0.991 313 A HN 0.106 nan 8.150 nan 0.000 0.502 314 D N 2.063 122.294 120.400 -0.282 0.000 2.477 314 D HA 0.433 5.073 4.640 0.001 0.000 0.239 314 D C -1.166 174.827 176.300 -0.512 0.000 1.102 314 D CA -0.140 53.692 54.000 -0.279 0.000 0.901 314 D CB -0.071 40.578 40.800 -0.252 0.000 1.026 314 D HN 0.313 nan 8.370 nan 0.000 0.515 315 F N 1.463 121.355 119.950 -0.097 0.000 2.942 315 F HA 0.164 4.692 4.527 0.001 0.000 0.324 315 F C 1.880 177.596 175.800 -0.139 0.000 1.265 315 F CA -0.385 57.535 58.000 -0.134 0.000 1.255 315 F CB 0.632 39.539 39.000 -0.155 0.000 1.048 315 F HN 0.146 nan 8.300 nan 0.000 0.512 316 S N 0.068 115.756 115.700 -0.020 0.000 2.500 316 S HA -0.121 4.350 4.470 0.001 0.000 0.239 316 S C 2.313 176.892 174.600 -0.035 0.000 0.989 316 S CA 1.093 59.277 58.200 -0.027 0.000 0.951 316 S CB -0.184 62.990 63.200 -0.044 0.000 0.759 316 S HN 0.672 nan 8.310 nan 0.000 0.523 317 G N 0.245 109.013 108.800 -0.053 0.000 2.813 317 G HA2 0.151 4.111 3.960 0.001 0.000 0.209 317 G HA3 0.151 4.111 3.960 0.001 0.000 0.209 317 G C 1.096 175.901 174.900 -0.160 0.000 1.150 317 G CA 0.002 45.075 45.100 -0.045 0.000 0.785 317 G HN 0.434 nan 8.290 nan 0.000 0.535 318 L N -0.093 120.973 121.223 -0.262 0.000 2.435 318 L HA 0.309 4.649 4.340 0.001 0.000 0.195 318 L C 1.253 177.987 176.870 -0.226 0.000 1.072 318 L CA 1.121 55.621 54.840 -0.567 0.000 0.833 318 L CB 0.658 42.399 42.059 -0.529 0.000 1.081 318 L HN 0.244 nan 8.230 nan 0.000 0.485 319 T N -4.548 109.944 114.554 -0.103 0.000 2.907 319 T HA 0.255 4.606 4.350 0.001 0.000 0.292 319 T C 0.541 175.239 174.700 -0.005 0.000 1.043 319 T CA -0.696 61.386 62.100 -0.030 0.000 1.003 319 T CB 1.779 70.635 68.868 -0.021 0.000 1.084 319 T HN 0.140 nan 8.240 nan 0.000 0.483 320 E N 0.833 121.041 120.200 0.013 0.000 2.097 320 E HA -0.196 4.155 4.350 0.001 0.000 0.196 320 E C 1.098 177.705 176.600 0.012 0.000 1.000 320 E CA 1.804 58.214 56.400 0.016 0.000 0.804 320 E CB 0.006 29.719 29.700 0.023 0.000 0.740 320 E HN 0.847 nan 8.360 nan 0.000 0.454 321 D N -0.709 119.699 120.400 0.014 0.000 2.363 321 D HA -0.045 4.595 4.640 0.001 0.000 0.214 321 D C -0.035 176.273 176.300 0.014 0.000 1.093 321 D CA -0.153 53.855 54.000 0.014 0.000 0.837 321 D CB -0.357 40.454 40.800 0.018 0.000 0.948 321 D HN -0.046 nan 8.370 nan 0.000 0.507 322 N N 0.519 119.228 118.700 0.015 0.000 2.705 322 N HA -0.168 4.572 4.740 0.001 0.000 0.255 322 N C 0.880 176.410 175.510 0.035 0.000 1.008 322 N CA 0.856 53.925 53.050 0.031 0.000 0.742 322 N CB -1.281 37.221 38.487 0.027 0.000 0.906 322 N HN 0.388 nan 8.380 nan 0.000 0.541 323 G N -0.930 107.882 108.800 0.019 0.000 3.088 323 G HA2 0.334 4.295 3.960 0.001 0.000 0.212 323 G HA3 0.334 4.295 3.960 0.001 0.000 0.212 323 G C 0.338 175.239 174.900 0.003 0.000 1.173 323 G CA 0.709 45.817 45.100 0.014 0.000 0.779 323 G HN 0.546 nan 8.290 nan 0.000 0.540 324 L N -2.405 118.816 121.223 -0.003 0.000 2.359 324 L HA 0.911 5.252 4.340 0.001 0.000 0.256 324 L C -0.746 176.114 176.870 -0.017 0.000 1.026 324 L CA -1.617 53.193 54.840 -0.050 0.000 0.828 324 L CB 1.897 43.871 42.059 -0.141 0.000 1.406 324 L HN 0.047 nan 8.230 nan 0.000 0.413 325 K N 0.825 121.194 120.400 -0.052 0.000 2.482 325 K HA 0.701 5.022 4.320 0.001 0.000 0.257 325 K C -1.323 175.210 176.600 -0.111 0.000 0.969 325 K CA -0.959 55.327 56.287 -0.003 0.000 0.842 325 K CB 2.237 34.786 32.500 0.081 0.000 1.359 325 K HN 0.643 nan 8.250 nan 0.000 0.441 326 L N 1.961 123.104 121.223 -0.132 0.000 2.426 326 L HA 0.113 4.454 4.340 0.001 0.000 0.271 326 L C 0.764 177.645 176.870 0.018 0.000 1.169 326 L CA 0.972 55.695 54.840 -0.195 0.000 0.836 326 L CB 1.204 43.026 42.059 -0.395 0.000 1.112 326 L HN 0.993 nan 8.230 nan 0.000 0.465 327 S N 2.092 117.816 115.700 0.039 0.000 2.830 327 S HA 0.404 4.875 4.470 0.001 0.000 0.249 327 S C 0.406 175.104 174.600 0.164 0.000 1.084 327 S CA -0.456 57.828 58.200 0.139 0.000 0.852 327 S CB 0.166 63.385 63.200 0.031 0.000 0.802 327 S HN 0.653 nan 8.310 nan 0.000 0.481 328 N N 0.588 119.311 118.700 0.039 0.000 2.396 328 N HA 0.729 5.470 4.740 0.001 0.000 0.275 328 N C -1.820 173.608 175.510 -0.136 0.000 1.218 328 N CA -0.083 52.973 53.050 0.010 0.000 0.812 328 N CB 2.290 40.787 38.487 0.016 0.000 1.592 328 N HN 0.500 nan 8.380 nan 0.000 0.480 329 A N 0.235 123.045 122.820 -0.016 0.000 2.520 329 A HA 0.906 5.226 4.320 0.001 0.000 0.298 329 A C -1.559 176.128 177.584 0.171 0.000 1.051 329 A CA -0.466 51.561 52.037 -0.016 0.000 0.690 329 A CB 1.586 20.622 19.000 0.060 0.000 1.281 329 A HN 0.757 nan 8.150 nan 0.000 0.402 330 A N 1.055 124.052 122.820 0.296 0.000 2.594 330 A HA 0.787 5.108 4.320 0.001 0.000 0.295 330 A C -1.398 176.449 177.584 0.439 0.000 1.071 330 A CA -0.370 51.900 52.037 0.388 0.000 0.685 330 A CB 1.276 20.543 19.000 0.445 0.000 1.285 330 A HN 1.700 nan 8.150 nan 0.000 0.405 331 H N 0.480 119.721 119.070 0.285 0.000 2.768 331 H HA 0.780 5.337 4.556 0.001 0.000 0.371 331 H C -0.886 174.600 175.328 0.263 0.000 1.151 331 H CA -0.387 55.833 56.048 0.286 0.000 1.165 331 H CB 1.667 31.610 29.762 0.301 0.000 1.722 331 H HN 0.739 nan 8.280 nan 0.000 0.543 332 K N 3.113 123.354 120.400 -0.265 0.000 2.513 332 K HA 0.792 5.112 4.320 0.001 0.000 0.251 332 K C -2.015 174.416 176.600 -0.281 0.000 0.939 332 K CA -0.719 55.464 56.287 -0.174 0.000 0.793 332 K CB 1.540 34.011 32.500 -0.049 0.000 1.241 332 K HN 0.668 nan 8.250 nan 0.000 0.431 333 A N 2.479 125.281 122.820 -0.031 0.000 2.475 333 A HA 0.752 5.073 4.320 0.001 0.000 0.301 333 A C -1.284 176.527 177.584 0.378 0.000 1.059 333 A CA -0.626 51.534 52.037 0.205 0.000 0.710 333 A CB 1.631 20.803 19.000 0.288 0.000 1.288 333 A HN 0.700 nan 8.150 nan 0.000 0.408 334 V N -0.396 119.740 119.914 0.369 0.000 2.925 334 V HA 0.928 5.049 4.120 0.001 0.000 0.311 334 V C -1.364 174.723 176.094 -0.011 0.000 1.104 334 V CA -0.817 61.561 62.300 0.130 0.000 0.954 334 V CB 1.481 33.349 31.823 0.075 0.000 1.022 334 V HN 1.558 nan 8.190 nan 0.000 0.427 335 L N 2.959 123.981 121.223 -0.334 0.000 2.431 335 L HA 0.853 5.194 4.340 0.001 0.000 0.266 335 L C -1.271 175.429 176.870 -0.282 0.000 0.978 335 L CA -0.237 54.330 54.840 -0.456 0.000 0.822 335 L CB 2.043 43.444 42.059 -1.096 0.000 1.310 335 L HN 1.135 nan 8.230 nan 0.000 0.409 336 H N 4.285 123.187 119.070 -0.280 0.000 2.689 336 H HA 0.721 5.278 4.556 0.001 0.000 0.346 336 H C -1.635 173.540 175.328 -0.254 0.000 1.037 336 H CA -0.440 55.432 56.048 -0.292 0.000 1.234 336 H CB 1.387 31.055 29.762 -0.157 0.000 1.572 336 H HN 0.646 nan 8.280 nan 0.000 0.524 337 I N 5.031 125.001 120.570 -0.999 0.000 2.436 337 I HA 0.581 4.752 4.170 0.001 0.000 0.289 337 I C 0.352 176.141 176.117 -0.548 0.000 1.010 337 I CA -0.386 60.611 61.300 -0.507 0.000 1.098 337 I CB 1.886 39.777 38.000 -0.181 0.000 1.266 337 I HN 0.769 nan 8.210 nan 0.000 0.434 338 G N 3.541 112.275 108.800 -0.110 0.000 2.975 338 G HA2 0.351 4.312 3.960 0.001 0.000 0.291 338 G HA3 0.351 4.312 3.960 0.001 0.000 0.291 338 G C -0.051 175.057 174.900 0.346 0.000 1.334 338 G CA -0.193 44.953 45.100 0.077 0.000 0.843 338 G HN 0.523 nan 8.290 nan 0.000 0.548 339 E N -0.319 120.057 120.200 0.293 0.000 2.153 339 E HA -0.023 4.328 4.350 0.001 0.000 0.194 339 E C 2.193 179.146 176.600 0.588 0.000 0.988 339 E CA 1.172 57.826 56.400 0.423 0.000 0.811 339 E CB 0.117 29.989 29.700 0.286 0.000 0.746 339 E HN 0.446 nan 8.360 nan 0.000 0.466 340 K N -1.055 119.578 120.400 0.388 0.000 2.137 340 K HA 0.176 4.497 4.320 0.001 0.000 0.202 340 K C 0.994 177.669 176.600 0.124 0.000 1.052 340 K CA 0.792 57.240 56.287 0.268 0.000 0.961 340 K CB 0.587 33.170 32.500 0.139 0.000 0.741 340 K HN 0.178 nan 8.250 nan 0.000 0.452 341 G N -0.507 108.213 108.800 -0.133 0.000 2.512 341 G HA2 0.071 4.031 3.960 0.001 0.000 0.181 341 G HA3 0.071 4.031 3.960 0.001 0.000 0.181 341 G C -1.363 173.202 174.900 -0.559 0.000 1.173 341 G CA -0.726 43.832 45.100 -0.902 0.000 0.988 341 G HN -0.041 nan 8.290 nan 0.000 0.485 342 T N 0.398 114.703 114.554 -0.415 0.000 2.912 342 T HA 0.652 5.002 4.350 0.001 0.000 0.299 342 T C -1.228 173.383 174.700 -0.147 0.000 1.052 342 T CA -0.397 61.611 62.100 -0.153 0.000 0.996 342 T CB 2.320 71.218 68.868 0.050 0.000 1.070 342 T HN 0.667 nan 8.240 nan 0.000 0.465 343 E N 1.136 121.323 120.200 -0.021 0.000 2.224 343 E HA 0.698 5.048 4.350 0.001 0.000 0.265 343 E C -1.430 175.209 176.600 0.066 0.000 0.878 343 E CA -0.758 55.623 56.400 -0.033 0.000 0.759 343 E CB 1.187 30.889 29.700 0.002 0.000 1.164 343 E HN 0.814 nan 8.360 nan 0.000 0.414 344 A N 2.721 125.610 122.820 0.115 0.000 2.539 344 A HA 0.951 5.272 4.320 0.001 0.000 0.296 344 A C -1.435 176.268 177.584 0.199 0.000 1.073 344 A CA -0.087 52.071 52.037 0.202 0.000 0.700 344 A CB 1.851 21.038 19.000 0.312 0.000 1.296 344 A HN 0.742 nan 8.150 nan 0.000 0.405 345 A N -0.107 122.870 122.820 0.262 0.000 2.609 345 A HA 0.982 5.303 4.320 0.001 0.000 0.291 345 A C -0.275 177.461 177.584 0.253 0.000 1.096 345 A CA -0.091 52.102 52.037 0.260 0.000 0.684 345 A CB 1.441 20.610 19.000 0.281 0.000 1.282 345 A HN 2.502 nan 8.150 nan 0.000 0.412 346 G N -1.234 107.707 108.800 0.235 0.000 2.673 346 G HA2 0.886 4.847 3.960 0.001 0.000 0.292 346 G HA3 0.886 4.847 3.960 0.001 0.000 0.292 346 G C -1.026 174.020 174.900 0.243 0.000 1.450 346 G CA 0.299 45.513 45.100 0.191 0.000 0.837 346 G HN 2.139 nan 8.290 nan 0.000 0.505 347 A N 0.064 122.999 122.820 0.191 0.000 2.547 347 A HA 0.817 5.138 4.320 0.001 0.000 0.297 347 A C -1.143 176.687 177.584 0.410 0.000 1.056 347 A CA -0.569 51.650 52.037 0.303 0.000 0.688 347 A CB 2.170 21.321 19.000 0.253 0.000 1.282 347 A HN 1.321 nan 8.150 nan 0.000 0.400 348 M N 1.789 121.647 119.600 0.430 0.000 2.535 348 M HA 0.810 5.291 4.480 0.001 0.000 0.314 348 M C -1.688 174.848 176.300 0.394 0.000 1.153 348 M CA -1.135 54.428 55.300 0.439 0.000 0.924 348 M CB 1.397 34.187 32.600 0.316 0.000 1.710 348 M HN 0.794 nan 8.290 nan 0.000 0.451 349 F N 5.783 125.846 119.950 0.187 0.000 2.562 349 F HA 0.723 5.250 4.527 0.001 0.000 0.319 349 F C -2.333 173.534 175.800 0.112 0.000 1.154 349 F CA -0.762 57.322 58.000 0.140 0.000 0.931 349 F CB 1.179 40.253 39.000 0.123 0.000 1.198 349 F HN 0.492 nan 8.300 nan 0.000 0.444 350 L N 6.036 127.071 121.223 -0.315 0.000 2.349 350 L HA 0.471 4.811 4.340 0.001 0.000 0.278 350 L C -0.636 175.914 176.870 -0.533 0.000 0.996 350 L CA -0.609 53.977 54.840 -0.424 0.000 0.825 350 L CB 1.908 43.858 42.059 -0.181 0.000 1.243 350 L HN 0.633 nan 8.230 nan 0.000 0.412 351 E N 2.694 122.517 120.200 -0.627 0.000 2.166 351 E HA 0.710 5.060 4.350 0.001 0.000 0.275 351 E C -1.267 175.177 176.600 -0.260 0.000 0.941 351 E CA -0.594 55.552 56.400 -0.424 0.000 0.784 351 E CB 2.050 31.514 29.700 -0.394 0.000 1.115 351 E HN 0.676 nan 8.360 nan 0.000 0.399 352 A N 5.110 127.792 122.820 -0.231 0.000 2.350 352 A HA 0.675 4.996 4.320 0.001 0.000 0.324 352 A C -0.397 177.075 177.584 -0.187 0.000 1.118 352 A CA -0.779 51.129 52.037 -0.216 0.000 0.783 352 A CB 0.592 19.434 19.000 -0.263 0.000 1.236 352 A HN 0.657 nan 8.150 nan 0.000 0.457 353 I N -1.202 119.291 120.570 -0.129 0.000 3.108 353 I HA 0.712 4.882 4.170 0.001 0.000 0.312 353 I C -2.883 173.197 176.117 -0.061 0.000 1.095 353 I CA -3.284 57.960 61.300 -0.093 0.000 1.000 353 I CB 1.974 39.942 38.000 -0.053 0.000 1.229 353 I HN 0.231 nan 8.210 nan 0.000 0.454 354 P HA 0.098 nan 4.420 nan 0.000 0.266 354 P C -0.806 176.493 177.300 -0.001 0.000 1.195 354 P CA 0.028 63.119 63.100 -0.015 0.000 0.768 354 P CB 0.482 32.179 31.700 -0.005 0.000 0.838 355 R N 0.000 120.506 120.500 0.010 0.000 2.786 355 R HA 0.000 4.341 4.340 0.001 0.000 0.208 355 R CA 0.000 56.117 56.100 0.028 0.000 0.921 355 R CB 0.000 30.325 30.300 0.042 0.000 0.687 355 R HN 0.000 nan 8.270 nan 0.000 0.535